data_Ni2Bi
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.12
_cell_length_b   6.12
_cell_length_c   6.12
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ni2Bi
_chemical_formula_sum   'Ni8 Bi4'
_cell_volume   228.77
_cell_formula_units_Z   4
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  Ni4  1  0.68  0.73  0.44  1.0
  Ni  Ni5  1  0.44  0.38  0.68  1.0
  Ni  Ni6  1  0.73  0.44  0.68  1.0
  Ni  Ni7  1  0.38  0.68  0.44  1.0
  Ni  Ni8  1  0.44  0.68  0.73  1.0
  Ni  Ni9  1  0.68  0.44  0.38  1.0
  Ni  Ni10  1  0.38  0.38  0.38  1.0
  Ni  Ni11  1  0.73  0.73  0.73  1.0
  Bi  Bi0  1  0.06  0.0  0.06  1.0
  Bi  Bi1  1  0.0  0.06  0.06  1.0
  Bi  Bi2  1  0.0  0.0  0.0  1.0
  Bi  Bi3  1  0.06  0.06  0.0  1.0

data_Ni2Bi
_symmetry_space_group_name_H-M   R3
_cell_length_a   8.65
_cell_length_b   8.65
_cell_length_c   10.59
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   146
_chemical_formula_structural   Ni2Bi
_chemical_formula_sum   'Ni24 Bi12'
_cell_volume   686.32
_cell_formula_units_Z   12
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-y, x-y, z'
  3  '-x+y, -x, z'
  4  'x+1/3, y+2/3, z+2/3'
  5  '-y+1/3, x-y+2/3, z+2/3'
  6  '-x+y+1/3, -x+2/3, z+2/3'
  7  'x+2/3, y+1/3, z+1/3'
  8  '-y+2/3, x-y+1/3, z+1/3'
  9  '-x+y+2/3, -x+1/3, z+1/3'
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  9  0.06  0.18  0.62  1.0
  Ni  Ni1  9  0.18  0.12  0.5  1.0
  Ni  Ni2  3  0.0  0.0  0.38  1.0
  Ni  Ni3  3  0.0  0.0  0.73  1.0
  Bi  Bi4  9  0.02  0.04  0.04  1.0
  Bi  Bi5  3  0.0  0.0  0.0  1.0

Ni Ni Ni Ni Ni Ni Ni Ni Bi Bi Bi Bi
Ni Ni Ni Ni Ni Ni Ni Ni Bi Bi Bi Bi 0 3 o o o 0 5 o o o 0 7 o o o 1 6 o o o 1 4 o o o 1 2 o o o 2 5 o o o 2 7 o o o 3 6 o o o 3 4 o o o 4 7 o o o 5 6 o o o 8 10 o o o 8 9 o o o 8 11 o o o 9 10 o o o 9 11 o o o 10 11 o o o 