data_NiBi2P
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.05
_cell_length_b   4.05
_cell_length_c   6.99
_cell_angle_alpha   100.44
_cell_angle_beta   100.44
_cell_angle_gamma   53.73
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NiBi2P
_chemical_formula_sum   'Ni1 Bi2 P1'
_cell_volume   90.48
_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
  Ni  Ni2  1  0.86  0.0  0.99  1.0
  Bi  Bi0  1  0.73  0.0  0.45  1.0
  Bi  Bi1  1  0.1  0.0  0.26  1.0
  P  P3  1  0.58  0.0  0.42  1.0

data_NiBi2P
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.66
_cell_length_b   4.05
_cell_length_c   6.99
_cell_angle_alpha   100.44
_cell_angle_beta   90.0
_cell_angle_gamma   116.87
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NiBi2P
_chemical_formula_sum   'Ni1 Bi2 P1'
_cell_volume   90.48
_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
  Ni  Ni0  1  0.0  0.14  0.01  1.0
  Bi  Bi1  1  0.0  0.27  0.55  1.0
  Bi  Bi2  1  0.0  0.9  0.74  1.0
  P  P3  1  0.0  0.42  0.58  1.0

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