data_[Y12Bi4Te2Se6]
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
  Te  2.1000  1.4000  1.2933
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [18.6662]
_cell_length_b [4.2455]
_cell_length_c [8.5709]
_cell_angle_alpha [90.0000]
_cell_angle_beta [104.1023]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Y6Bi2TeSe3]
_chemical_formula_sum '[Y12 Bi4 Te2 Se6]'
_cell_volume [658.7610]
_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  0.0054  0.0000  0.7313  1
  Y  Y1  4  0.1610  0.5000  0.5969  1
  Y  Y2  4  0.1735  0.5000  0.0719  1
  Bi  Bi3  4  0.1662  0.0000  0.3327  1
  Te  Te4  2  0.0000  0.5000  0.0000  1
  Se  Se5  4  0.1659  0.0000  0.8347  1
  Se  Se6  2  0.0000  0.5000  0.5000  1
]