data_NaCl
_chemical_name_systematic          'Sodium Chloride'
_chemical_formula_structural       'Na Cl'
_chemical_formula_sum              'Cl1 Na1'
_chemical_name_mineral             Halite
_cell_length_a                     5.62
_cell_length_b                     5.62
_cell_length_c                     5.62
_cell_angle_alpha                  90.
_cell_angle_beta                   90.
_cell_angle_gamma                  90.
_cell_volume                       177.5
_cell_formula_units_Z              4
_symmetry_space_group_name_H-M     'F m -3 m'
_symmetry_Int_Tables_number        225
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
  1	'z, y, -x'
  2	'y, x, -z'
  3	'x, z, -y'
  4	'z, x, -y'
  5	'y, z, -x'
  6	'x, y, -z'
  7	'z, -y, x'
  8	'y, -x, z'
  9	'x, -z, y'
 10	'z, -x, y'
 11	'y, -z, x'
 12	'x, -y, z'
 13	'-z, y, x'
 14	'-y, x, z'
 15	'-x, z, y'
 16	'-z, x, y'
 17	'-y, z, x'
 18	'-x, y, z'
 19	'-z, -y, -x'
 20	'-y, -x, -z'
 21	'-x, -z, -y'
 22	'-z, -x, -y'
 23	'-y, -z, -x'
 24	'-x, -y, -z'
 25	'-z, -y, x'
 26	'-y, -x, z'
 27	'-x, -z, y'
 28	'-z, -x, y'
 29	'-y, -z, x'
 30	'-x, -y, z'
 31	'-z, y, -x'
 32	'-y, x, -z'
 33	'-x, z, -y'
 34	'-z, x, -y'
 35	'-y, z, -x'
 36	'-x, y, -z'
 37	'z, -y, -x'
 38	'y, -x, -z'
 39	'x, -z, -y'
 40	'z, -x, -y'
 41	'y, -z, -x'
 42	'x, -y, -z'
 43	'z, y, x'
 44	'y, x, z'
 45	'x, z, y'
 46	'z, x, y'
 47	'y, z, x'
 48	'x, y, z'
 49	'z, y+1/2, -x+1/2'
 50	'z+1/2, y, -x+1/2'
 51	'z+1/2, y+1/2, -x'
 52	'y, x+1/2, -z+1/2'
 53	'y+1/2, x, -z+1/2'
 54	'y+1/2, x+1/2, -z'
 55	'x, z+1/2, -y+1/2'
 56	'x+1/2, z, -y+1/2'
 57	'x+1/2, z+1/2, -y'
 58	'z, x+1/2, -y+1/2'
 59	'z+1/2, x, -y+1/2'
 60	'z+1/2, x+1/2, -y'
 61	'y, z+1/2, -x+1/2'
 62	'y+1/2, z, -x+1/2'
 63	'y+1/2, z+1/2, -x'
 64	'x, y+1/2, -z+1/2'
 65	'x+1/2, y, -z+1/2'
 66	'x+1/2, y+1/2, -z'
 67	'z, -y+1/2, x+1/2'
 68	'z+1/2, -y, x+1/2'
 69	'z+1/2, -y+1/2, x'
 70	'y, -x+1/2, z+1/2'
 71	'y+1/2, -x, z+1/2'
 72	'y+1/2, -x+1/2, z'
 73	'x, -z+1/2, y+1/2'
 74	'x+1/2, -z, y+1/2'
 75	'x+1/2, -z+1/2, y'
 76	'z, -x+1/2, y+1/2'
 77	'z+1/2, -x, y+1/2'
 78	'z+1/2, -x+1/2, y'
 79	'y, -z+1/2, x+1/2'
 80	'y+1/2, -z, x+1/2'
 81	'y+1/2, -z+1/2, x'
 82	'x, -y+1/2, z+1/2'
 83	'x+1/2, -y, z+1/2'
 84	'x+1/2, -y+1/2, z'
 85	'-z, y+1/2, x+1/2'
 86	'-z+1/2, y, x+1/2'
 87	'-z+1/2, y+1/2, x'
 88	'-y, x+1/2, z+1/2'
 89	'-y+1/2, x, z+1/2'
 90	'-y+1/2, x+1/2, z'
 91	'-x, z+1/2, y+1/2'
 92	'-x+1/2, z, y+1/2'
 93	'-x+1/2, z+1/2, y'
 94	'-z, x+1/2, y+1/2'
 95	'-z+1/2, x, y+1/2'
 96	'-z+1/2, x+1/2, y'
 97	'-y, z+1/2, x+1/2'
 98	'-y+1/2, z, x+1/2'
 99	'-y+1/2, z+1/2, x'
100	'-x, y+1/2, z+1/2'
101	'-x+1/2, y, z+1/2'
102	'-x+1/2, y+1/2, z'
103	'-z, -y+1/2, -x+1/2'
104	'-z+1/2, -y, -x+1/2'
105	'-z+1/2, -y+1/2, -x'
106	'-y, -x+1/2, -z+1/2'
107	'-y+1/2, -x, -z+1/2'
108	'-y+1/2, -x+1/2, -z'
109	'-x, -z+1/2, -y+1/2'
110	'-x+1/2, -z, -y+1/2'
111	'-x+1/2, -z+1/2, -y'
112	'-z, -x+1/2, -y+1/2'
113	'-z+1/2, -x, -y+1/2'
114	'-z+1/2, -x+1/2, -y'
115	'-y, -z+1/2, -x+1/2'
116	'-y+1/2, -z, -x+1/2'
117	'-y+1/2, -z+1/2, -x'
118	'-x, -y+1/2, -z+1/2'
119	'-x+1/2, -y, -z+1/2'
120	'-x+1/2, -y+1/2, -z'
121	'-z, -y+1/2, x+1/2'
122	'-z+1/2, -y, x+1/2'
123	'-z+1/2, -y+1/2, x'
124	'-y, -x+1/2, z+1/2'
125	'-y+1/2, -x, z+1/2'
126	'-y+1/2, -x+1/2, z'
127	'-x, -z+1/2, y+1/2'
128	'-x+1/2, -z, y+1/2'
129	'-x+1/2, -z+1/2, y'
130	'-z, -x+1/2, y+1/2'
131	'-z+1/2, -x, y+1/2'
132	'-z+1/2, -x+1/2, y'
133	'-y, -z+1/2, x+1/2'
134	'-y+1/2, -z, x+1/2'
135	'-y+1/2, -z+1/2, x'
136	'-x, -y+1/2, z+1/2'
137	'-x+1/2, -y, z+1/2'
138	'-x+1/2, -y+1/2, z'
139	'-z, y+1/2, -x+1/2'
140	'-z+1/2, y, -x+1/2'
141	'-z+1/2, y+1/2, -x'
142	'-y, x+1/2, -z+1/2'
143	'-y+1/2, x, -z+1/2'
144	'-y+1/2, x+1/2, -z'
145	'-x, z+1/2, -y+1/2'
146	'-x+1/2, z, -y+1/2'
147	'-x+1/2, z+1/2, -y'
148	'-z, x+1/2, -y+1/2'
149	'-z+1/2, x, -y+1/2'
150	'-z+1/2, x+1/2, -y'
151	'-y, z+1/2, -x+1/2'
152	'-y+1/2, z, -x+1/2'
153	'-y+1/2, z+1/2, -x'
154	'-x, y+1/2, -z+1/2'
155	'-x+1/2, y, -z+1/2'
156	'-x+1/2, y+1/2, -z'
157	'z, -y+1/2, -x+1/2'
158	'z+1/2, -y, -x+1/2'
159	'z+1/2, -y+1/2, -x'
160	'y, -x+1/2, -z+1/2'
161	'y+1/2, -x, -z+1/2'
162	'y+1/2, -x+1/2, -z'
163	'x, -z+1/2, -y+1/2'
164	'x+1/2, -z, -y+1/2'
165	'x+1/2, -z+1/2, -y'
166	'z, -x+1/2, -y+1/2'
167	'z+1/2, -x, -y+1/2'
168	'z+1/2, -x+1/2, -y'
169	'y, -z+1/2, -x+1/2'
170	'y+1/2, -z, -x+1/2'
171	'y+1/2, -z+1/2, -x'
172	'x, -y+1/2, -z+1/2'
173	'x+1/2, -y, -z+1/2'
174	'x+1/2, -y+1/2, -z'
175	'z, y+1/2, x+1/2'
176	'z+1/2, y, x+1/2'
177	'z+1/2, y+1/2, x'
178	'y, x+1/2, z+1/2'
179	'y+1/2, x, z+1/2'
180	'y+1/2, x+1/2, z'
181	'x, z+1/2, y+1/2'
182	'x+1/2, z, y+1/2'
183	'x+1/2, z+1/2, y'
184	'z, x+1/2, y+1/2'
185	'z+1/2, x, y+1/2'
186	'z+1/2, x+1/2, y'
187	'y, z+1/2, x+1/2'
188	'y+1/2, z, x+1/2'
189	'y+1/2, z+1/2, x'
190	'x, y+1/2, z+1/2'
191	'x+1/2, y, z+1/2'
192	'x+1/2, y+1/2, z'
loop_
_atom_type_symbol
_atom_type_oxidation_number
Cl1-	-1
Na1+	1
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_B_iso_or_equiv
Na1 Na1+ 4 b 0.5 0.5 0.5 1. 0 1.667(4) 
Cl1 Cl1- 4 a 0 0 0 1. 0 1.400(2) 


