data_[Nd12Bi2Te6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Nd  1.1400  1.8500  1.2765
  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 [12.6196]
_cell_length_b [4.2993]
_cell_length_c [13.0426]
_cell_angle_alpha [90.0000]
_cell_angle_beta [105.0037]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [Nd6BiTe3]
_chemical_formula_sum '[Nd12 Bi2 Te6]'
_cell_volume [683.5161]
_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
[
  Nd  Nd0  2  0.0495  0.2500  0.8813  1.0
  Nd  Nd1  2  0.1214  0.7500  0.4587  1.0
  Nd  Nd2  2  0.2106  0.2500  0.2350  1.0
  Nd  Nd3  2  0.2463  0.2500  0.7028  1.0
  Nd  Nd4  2  0.4191  0.7500  0.1074  1.0
  Nd  Nd5  2  0.4848  0.7500  0.6411  1.0
  Bi  Bi6  2  0.0438  0.7500  0.6888  1.0
  Te  Te7  2  0.1649  0.7500  0.0491  1.0
  Te  Te8  2  0.3244  0.2500  0.4889  1.0
  Te  Te9  2  0.3918  0.7500  0.8528  1.0
]