data_[Cu2As1S5]
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 [P1]
_cell_length_a [5.1099]
_cell_length_b [6.4777]
_cell_length_c [7.1369]
_cell_angle_alpha [111.6375]
_cell_angle_beta [108.0867]
_cell_angle_gamma [99.6307]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Cu2AsS5]
_chemical_formula_sum '[Cu2 As1 S5]'
_cell_volume [197.8402]
_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
[
  Cu  Cu0  1  0.3917  0.8933  0.8096  1
  Cu  Cu1  1  0.8214  0.4626  0.8197  1
  As  As2  1  0.0974  0.0812  0.0894  1
  S  S3  1  0.0474  0.5140  0.6159  1
  S  S4  1  0.0882  0.9710  0.5492  1
  S  S5  1  0.2752  0.2638  0.5399  1
  S  S6  1  0.7350  0.7842  0.0230  1
  S  S7  1  0.7666  0.2529  0.9994  1
]