data_[Cu2P1H1S4]
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 [P1]
_cell_length_a [5.0644]
_cell_length_b [5.1621]
_cell_length_c [6.3234]
_cell_angle_alpha [113.2663]
_cell_angle_beta [112.9695]
_cell_angle_gamma [90.9194]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Cu2PHS4]
_chemical_formula_sum '[Cu2 P1 H1 S4]'
_cell_volume [136.9693]
_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  0.2176  0.2412  0.4921  1.0
  Cu  Cu1  1  0.9912  0.5017  0.0095  1.0
  P  P2  1  0.7339  0.7127  0.4787  1.0
  H  H3  1  0.5219  0.9610  0.8313  1.0
  S  S4  1  0.0889  0.6396  0.7382  1.0
  S  S5  1  0.3851  0.3726  0.2501  1.0
  S  S6  1  0.6205  0.1016  0.7232  1.0
  S  S7  1  0.8280  0.8566  0.2512  1.0
]