data_NbBi2As
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.47
_cell_length_b   3.47
_cell_length_c   8.3
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NbBi2As
_chemical_formula_sum   'Nb1 Bi2 As1'
_cell_volume   99.76
_cell_formula_units_Z   1
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
  Nb  Nb3  1  0.73  0.73  0.64  1.0
  Bi  Bi1  1  0.73  0.73  0.83  1.0
  Bi  Bi2  1  0.0  0.0  0.59  1.0
  As  As0  1  0.0  0.0  0.7  1.0

data_NbBi2As
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.9
_cell_length_b   4.9
_cell_length_c   8.3
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   NbBi2As
_chemical_formula_sum   'Nb2 Bi4 As2'
_cell_volume   199.52
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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
  Nb  Nb0  2  0.23  0.5  0.64  1.0
  Bi  Bi1  2  0.0  0.0  0.59  1.0
  Bi  Bi2  2  0.23  0.5  0.83  1.0
  As  As3  2  0.0  0.0  0.7  1.0

Nb Bi Bi As
Nb Bi Bi As 0 2 + + o 0 3 + + o 0 1 o o o 1 3 + + o 2 3 o o o 