data_[Tm12Bi2Sb4Se6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Tm  1.2500  1.7500  1.0950
  Bi  2.0200  1.6000  1.0350
  Sb  2.0500  1.4500  0.8300
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [18.3150]
_cell_length_b [4.2046]
_cell_length_c [8.3988]
_cell_angle_alpha [90.0000]
_cell_angle_beta [103.3075]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Tm6BiSb2Se3]
_chemical_formula_sum '[Tm12 Bi2 Sb4 Se6]'
_cell_volume [629.4056]
_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
[
  Tm  Tm0  4  0.0029  0.0000  0.7364  1.0
  Tm  Tm1  4  0.1643  0.5000  0.5889  1.0
  Tm  Tm2  4  0.1723  0.5000  0.0780  1.0
  Bi  Bi3  2  0.0000  0.5000  0.0000  1.0
  Sb  Sb4  4  0.1665  0.0000  0.3322  1.0
  Se  Se5  4  0.1657  0.0000  0.8321  1.0
  Se  Se6  2  0.0000  0.5000  0.5000  1.0
]