data_[Nd12Bi4Te24]
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 [Cmc2_1]
_cell_length_a [12.2344]
_cell_length_b [15.3634]
_cell_length_c [7.7322]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [Nd3BiTe6]
_chemical_formula_sum '[Nd12 Bi4 Te24]'
_cell_volume [1453.3616]
_cell_formula_units_Z [4]
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  8  0.1818  0.0987  0.5122  1
  Nd  Nd1  4  0.0000  0.4084  0.6288  1
  Bi  Bi2  4  0.0000  0.1779  0.9988  1
  Te  Te3  8  0.1661  0.4621  0.3247  1
  Te  Te4  8  0.1713  0.2669  0.7905  1
  Te  Te5  4  0.0000  0.0038  0.7551  1
  Te  Te6  4  0.0000  0.2343  0.3771  1
]