data_[Cu8As4S12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Cu  1.9000  1.3500  0.8200
  As  2.1800  1.1500  0.6600
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [Cmc2_1]
_cell_length_a [10.9334]
_cell_length_b [7.2788]
_cell_length_c [6.1299]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [Cu2AsS3]
_chemical_formula_sum '[Cu8 As4 S12]'
_cell_volume [487.8300]
_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
[
  Cu  Cu0  8  0.1757  0.3479  0.4368  1.0
  As  As1  4  0.0000  0.1934  0.9530  1.0
  S  S2  8  0.1754  0.3528  0.0647  1.0
  S  S3  4  0.0000  0.2350  0.5859  1.0
]