data_[Nd8Bi6As2]
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
]
_symmetry_space_group_name_H-M [Cmmm]
_cell_length_a [9.0822]
_cell_length_b [12.8048]
_cell_length_c [4.5142]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [65]
_chemical_formula_structural [Nd4Bi3As]
_chemical_formula_sum '[Nd8 Bi6 As2]'
_cell_volume [524.9791]
_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  0.0000  0.2421  0.5000  1
  Nd  Nd1  4  0.2352  0.0000  0.0000  1
  Bi  Bi2  4  0.2500  0.2500  0.0000  1
  Bi  Bi3  2  0.0000  0.5000  0.5000  1
  As  As4  2  0.0000  0.0000  0.5000  1
]