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 [5.3681]
_cell_length_b [5.4683]
_cell_length_c [6.7191]
_cell_angle_alpha [113.3248]
_cell_angle_beta [112.9710]
_cell_angle_gamma [91.1078]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Cu2PHSe4]
_chemical_formula_sum '[Cu2 P1 H1 Se4]'
_cell_volume [163.1903]
_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  0.0041  0.5087  0.0198  1
  Cu  Cu1  1  0.2112  0.2391  0.4876  1
  P  P2  1  0.7337  0.7119  0.4809  1
  H  H3  1  0.5085  0.9635  0.8306  1
  Se  Se4  1  0.1070  0.6409  0.7486  1
  Se  Se5  1  0.3805  0.3520  0.2395  1
  Se  Se6  1  0.6200  0.1150  0.7272  1
  Se  Se7  1  0.8221  0.8559  0.2398  1
]