data_[Nd12Bi2Sb6Se4]
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
  Sb  2.0500  1.4500  0.8300
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [19.3454]
_cell_length_b [4.4668]
_cell_length_c [8.8973]
_cell_angle_alpha [90.0000]
_cell_angle_beta [103.0282]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Nd6BiSb3Se2]
_chemical_formula_sum '[Nd12 Bi2 Sb6 Se4]'
_cell_volume [749.0464]
_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  4  0.0041  0.0000  0.2565  1.0
  Nd  Nd1  4  0.1684  0.5000  0.5802  1.0
  Nd  Nd2  4  0.1699  0.5000  0.0893  1.0
  Bi  Bi3  2  0.0000  0.5000  0.0000  1.0
  Sb  Sb4  4  0.1643  0.0000  0.8313  1.0
  Sb  Sb5  2  0.0000  0.5000  0.5000  1.0
  Se  Se6  4  0.1690  0.0000  0.3361  1.0
]