data_[Er2Bi6Se12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Er  1.2400  1.7500  1.0300
  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 [12.1711]
_cell_length_b [4.1174]
_cell_length_c [12.2579]
_cell_angle_alpha [90.0000]
_cell_angle_beta [107.4090]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [Er(BiSe2)3]
_chemical_formula_sum '[Er2 Bi6 Se12]'
_cell_volume [586.1476]
_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
[
  Er  Er0  2  0.3132  0.7500  0.9632  1
  Bi  Bi1  2  0.0946  0.2500  0.1504  1
  Bi  Bi2  2  0.1633  0.7500  0.5700  1
  Bi  Bi3  2  0.4745  0.2500  0.7015  1
  Se  Se4  2  0.0856  0.2500  0.4074  1
  Se  Se5  2  0.1166  0.2500  0.9302  1
  Se  Se6  2  0.2569  0.7500  0.1891  1
  Se  Se7  2  0.2760  0.2500  0.7716  1
  Se  Se8  2  0.3837  0.7500  0.5350  1
  Se  Se9  2  0.4644  0.2500  0.0981  1
]