data_[Au6S7]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Au  2.5400  1.3500  1.0700
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [P31m]
_cell_length_a [9.5212]
_cell_length_b [9.5212]
_cell_length_c [19.6335]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [157]
_chemical_formula_structural [Au6S7]
_chemical_formula_sum '[Au6 S7]'
_cell_volume [1541.3738]
_cell_formula_units_Z [1]
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
loop_
 _atom_site_type_symbol
 _atom_site_label
 _atom_site_symmetry_multiplicity
 _atom_site_fract_x
 _atom_site_fract_y
 _atom_site_fract_z
 _atom_site_occupancy
[
  Au  Au0  3  0.0000  0.7678  0.5235  1
  Au  Au1  2  0.3333  0.6667  0.5543  1
  Au  Au2  1  0.0000  0.0000  0.4307  1
  S  S3  6  0.1299  0.4041  0.5120  1
  S  S4  1  0.0000  0.0000  0.3183  1
]