data_[Cu4As2Pb2S8]
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
  Pb  2.3300  1.8000  1.1225
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [Pmn2_1]
_cell_length_a [7.7228]
_cell_length_b [8.0784]
_cell_length_c [6.1022]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [31]
_chemical_formula_structural [Cu2AsPbS4]
_chemical_formula_sum '[Cu4 As2 Pb2 S8]'
_cell_volume [380.6997]
_cell_formula_units_Z [2]
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  0.2461  0.3554  0.0044  1.0
  As  As1  2  0.0000  0.7835  0.0076  1.0
  Pb  Pb2  2  0.0000  0.1534  0.5132  1.0
  S  S3  4  0.2293  0.6237  0.1262  1.0
  S  S4  2  0.0000  0.2177  0.0805  1.0
  S  S5  2  0.0000  0.7455  0.6376  1.0
]