data_[Cu2P2H2S2]
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
  H  2.2000  0.2500  0.0000
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [9.8771]
_cell_length_b [3.5009]
_cell_length_c [4.0308]
_cell_angle_alpha [90.0000]
_cell_angle_beta [112.9594]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [CuPHS]
_chemical_formula_sum '[Cu2 P2 H2 S2]'
_cell_volume [128.3354]
_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  2  0.1157  0.0000  0.9796  1.0
  P  P1  2  0.2652  0.5000  0.2469  1.0
  H  H2  2  0.2737  0.5000  0.6088  1.0
  S  S3  2  0.4897  0.5000  0.3699  1.0
]