data_[Y12Bi2P4Se6]
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
  P  2.1900  1.0000  0.5500
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [18.0520]
_cell_length_b [4.1114]
_cell_length_c [8.3366]
_cell_angle_alpha [90.0000]
_cell_angle_beta [103.0783]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Y6BiP2Se3]
_chemical_formula_sum '[Y12 Bi2 P4 Se6]'
_cell_volume [602.6797]
_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  4  0.0104  0.0000  0.2697  1
  Y  Y1  4  0.1735  0.5000  0.5732  1
  Y  Y2  4  0.1745  0.5000  0.1115  1
  Bi  Bi3  2  0.0000  0.5000  0.0000  1
  P  P4  4  0.1686  0.0000  0.3381  1
  Se  Se5  4  0.1625  0.0000  0.8342  1
  Se  Se6  2  0.0000  0.5000  0.5000  1
]