data_[Yb2P2Se8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Yb  1.1000  1.7500  1.0840
  P  2.1900  1.0000  0.5500
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [6.8360]
_cell_length_b [6.3970]
_cell_length_c [7.9234]
_cell_angle_alpha [90.0000]
_cell_angle_beta [93.7775]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [YbPSe4]
_chemical_formula_sum '[Yb2 P2 Se8]'
_cell_volume [345.7362]
_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
[
  Yb  Yb0  2  0.2107  0.2500  0.9409  1
  P  P1  2  0.3152  0.7500  0.2016  1
  Se  Se2  4  0.1024  0.0095  0.2490  1
  Se  Se3  2  0.3690  0.7500  0.9259  1
  Se  Se4  2  0.4194  0.2500  0.6328  1
]