data_[Er12Bi2Te6]
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
  Te  2.1000  1.4000  1.2933
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [12.1385]
_cell_length_b [4.0935]
_cell_length_c [12.4630]
_cell_angle_alpha [90.0000]
_cell_angle_beta [105.1591]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [Er6BiTe3]
_chemical_formula_sum '[Er12 Bi2 Te6]'
_cell_volume [597.7288]
_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  0.0382  0.2500  0.8753  1.0
  Er  Er1  2  0.1228  0.7500  0.4569  1.0
  Er  Er2  2  0.2144  0.2500  0.2310  1.0
  Er  Er3  2  0.2509  0.2500  0.6988  1.0
  Er  Er4  2  0.4229  0.7500  0.1193  1.0
  Er  Er5  2  0.4849  0.7500  0.6464  1.0
  Bi  Bi6  2  0.0489  0.7500  0.6865  1.0
  Te  Te7  2  0.1671  0.7500  0.0379  1.0
  Te  Te8  2  0.3265  0.2500  0.4837  1.0
  Te  Te9  2  0.3878  0.7500  0.8607  1.0
]