data_[Lu2P2Se8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Lu  1.2700  1.7500  1.0010
  P  2.1900  1.0000  0.5500
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [6.6883]
_cell_length_b [6.9380]
_cell_length_c [7.9299]
_cell_angle_alpha [87.7321]
_cell_angle_beta [87.4837]
_cell_angle_gamma [81.6750]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [LuPSe4]
_chemical_formula_sum '[Lu2 P2 Se8]'
_cell_volume [363.5398]
_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
[
  Lu  Lu0  2  0.2034  0.7019  0.0559  1.0
  P  P1  2  0.3129  0.2589  0.8214  1.0
  Se  Se2  2  0.0810  0.5188  0.7617  1.0
  Se  Se3  2  0.1221  0.0213  0.7937  1.0
  Se  Se4  2  0.3932  0.2842  0.0908  1.0
  Se  Se5  2  0.4122  0.7674  0.3411  1.0
]