data_[La2Bi6Se12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  La  1.1000  1.9500  1.1720
  Bi  2.0200  1.6000  1.0350
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [12.3236]
_cell_length_b [4.2173]
_cell_length_c [12.3978]
_cell_angle_alpha [90.0000]
_cell_angle_beta [108.6006]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [La(BiSe2)3]
_chemical_formula_sum '[La2 Bi6 Se12]'
_cell_volume [610.6843]
_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
[
  La  La0  2  0.3081  0.2500  0.9597  1.0
  Bi  Bi1  2  0.0993  0.7500  0.1516  1.0
  Bi  Bi2  2  0.1612  0.2500  0.5601  1.0
  Bi  Bi3  2  0.4681  0.7500  0.6980  1.0
  Se  Se4  2  0.0764  0.7500  0.4002  1.0
  Se  Se5  2  0.1063  0.7500  0.9272  1.0
  Se  Se6  2  0.2587  0.2500  0.1969  1.0
  Se  Se7  2  0.2661  0.7500  0.7561  1.0
  Se  Se8  2  0.3831  0.2500  0.5332  1.0
  Se  Se9  2  0.4671  0.7500  0.1066  1.0
]