data_[Re16As20S16]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Re  1.9000  1.3500  0.7125
  As  2.1800  1.1500  0.6600
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [F-43m]
_cell_length_a [10.0280]
_cell_length_b [10.0280]
_cell_length_c [10.0280]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [216]
_chemical_formula_structural [Re4As5S4]
_chemical_formula_sum '[Re16 As20 S16]'
_cell_volume [1008.4085]
_cell_formula_units_Z [4]
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
[
  Re  Re0  16  0.0989  0.0989  0.5989  1.0
  As  As1  16  0.1447  0.1447  0.8553  1.0
  As  As2  4  0.0000  0.0000  0.0000  1.0
  S  S3  16  0.1309  0.1309  0.3691  1.0
]