data_[Y10Bi8Se2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Y  1.2200  1.8000  1.0400
  Bi  2.0200  1.6000  1.0350
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [I4/m]
_cell_length_a [9.8777]
_cell_length_b [9.8777]
_cell_length_c [6.2530]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [87]
_chemical_formula_structural [Y5Bi4Se]
_chemical_formula_sum '[Y10 Bi8 Se2]'
_cell_volume [610.1010]
_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
[
  Y  Y0  8  0.0997  0.7113  0.5000  1.0
  Y  Y1  2  0.0000  0.0000  0.0000  1.0
  Bi  Bi2  8  0.0951  0.6980  0.0000  1.0
  Se  Se3  2  0.0000  0.0000  0.5000  1.0
]