data_[Cu4As4S8]
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 [Pna2_1]
_cell_length_a [7.1369]
_cell_length_b [8.0830]
_cell_length_c [6.0560]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [33]
_chemical_formula_structural [CuAsS2]
_chemical_formula_sum '[Cu4 As4 S8]'
_cell_volume [349.3538]
_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  4  0.0411  0.6277  0.0054  1.0
  As  As1  4  0.1483  0.1245  0.0133  1.0
  S  S2  4  0.0250  0.6413  0.3827  1.0
  S  S3  4  0.1639  0.1807  0.3717  1.0
]