data_[Cu2P1S5]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Cu  1.9000  1.3500  0.8200
  P  2.1900  1.0000  0.5500
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [5.5703]
_cell_length_b [6.0723]
_cell_length_c [6.2112]
_cell_angle_alpha [97.6222]
_cell_angle_beta [106.1115]
_cell_angle_gamma [104.7612]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Cu2PS5]
_chemical_formula_sum '[Cu2 P1 S5]'
_cell_volume [190.4448]
_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  0.8443  0.4070  0.0465  1.0
  Cu  Cu1  1  0.8903  0.9759  0.4240  1.0
  P  P2  1  0.9141  0.9009  0.8808  1.0
  S  S3  1  0.1115  0.2902  0.3223  1.0
  S  S4  1  0.2776  0.1087  0.1274  1.0
  S  S5  1  0.7037  0.7156  0.0654  1.0
  S  S6  1  0.7367  0.1242  0.7293  1.0
  S  S7  1  0.9678  0.7006  0.6272  1.0
]