data_[Nd12Bi6As2Se4]
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
  As  2.1800  1.1500  0.6600
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [19.3156]
_cell_length_b [4.4264]
_cell_length_c [8.8830]
_cell_angle_alpha [90.0000]
_cell_angle_beta [103.5107]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Nd6Bi3AsSe2]
_chemical_formula_sum '[Nd12 Bi6 As2 Se4]'
_cell_volume [738.4694]
_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  0.0023  0.0000  0.2344  1.0
  Nd  Nd1  4  0.1600  0.5000  0.0888  1.0
  Nd  Nd2  4  0.1692  0.5000  0.5747  1.0
  Bi  Bi3  4  0.1682  0.0000  0.8329  1.0
  Bi  Bi4  2  0.0000  0.5000  0.5000  1.0
  As  As5  2  0.0000  0.5000  0.0000  1.0
  Se  Se6  4  0.1666  0.0000  0.3337  1.0
]