data_[Cu2P1H1Se4]
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
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [5.3569]
_cell_length_b [5.4582]
_cell_length_c [6.7068]
_cell_angle_alpha [113.3558]
_cell_angle_beta [112.9829]
_cell_angle_gamma [91.0763]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Cu2PHSe4]
_chemical_formula_sum '[Cu2 P1 H1 Se4]'
_cell_volume [162.2068]
_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  0.0040  0.5086  0.0198  1.0
  Cu  Cu1  1  0.2112  0.2391  0.4877  1.0
  P  P2  1  0.7336  0.7120  0.4811  1.0
  H  H3  1  0.5084  0.9633  0.8308  1.0
  Se  Se4  1  0.1074  0.6413  0.7490  1.0
  Se  Se5  1  0.3804  0.3515  0.2393  1.0
  Se  Se6  1  0.6201  0.1151  0.7271  1.0
  Se  Se7  1  0.8219  0.8561  0.2395  1.0
]