data_Nb2BiP
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.23
_cell_length_b   5.23
_cell_length_c   3.24
_cell_angle_alpha   102.15
_cell_angle_beta   102.15
_cell_angle_gamma   109.55
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Nb2BiP
_chemical_formula_sum   'Nb2 Bi1 P1'
_cell_volume   77.75
_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  Nb1  1  0.92  0.86  0.51  1.0
  Nb  Nb2  1  0.92  0.14  0.51  1.0
  Bi  Bi0  1  0.02  0.0  0.0  1.0
  P  P3  1  0.0  0.0  0.0  1.0

data_Nb2BiP
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.24
_cell_length_b   5.23
_cell_length_c   5.23
_cell_angle_alpha   109.55
_cell_angle_beta   102.15
_cell_angle_gamma   102.15
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Nb2BiP
_chemical_formula_sum   'Nb2 Bi1 P1'
_cell_volume   77.75
_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  Nb0  1  0.51  0.92  0.14  1.0
  Nb  Nb1  1  0.51  0.92  0.86  1.0
  Bi  Bi2  1  -0.0  0.02  0.0  1.0
  P  P3  1  0.0  0.0  0.0  1.0

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