data_NiBiIr2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.82
_cell_length_b   8.82
_cell_length_c   8.82
_cell_angle_alpha   19.61
_cell_angle_beta   19.61
_cell_angle_gamma   19.61
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NiBiIr2
_chemical_formula_sum   'Ni1 Bi1 Ir2'
_cell_volume   67.67
_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  Ni3  1  0.0  0.0  0.0  1.0
  Bi  Bi0  1  0.0  0.0  0.98  1.0
  Ir  Ir1  1  0.0  0.0  0.17  1.0
  Ir  Ir2  1  0.0  0.0  0.79  1.0

data_NiBiIr2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.21
_cell_length_b   3.01
_cell_length_c   8.82
_cell_angle_alpha   90.0
_cell_angle_beta   101.34
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   NiBiIr2
_chemical_formula_sum   'Ni2 Bi2 Ir4'
_cell_volume   135.34
_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
  Ni  Ni0  2  0.0  0.0  0.0  1.0
  Bi  Bi1  2  -0.0  0.0  0.02  1.0
  Ir  Ir2  2  -0.0  0.0  0.83  1.0
  Ir  Ir3  2  -0.0  0.0  0.21  1.0

Ni Bi Ir Ir
Ni Bi Ir Ir 0 1 o o - 0 2 o o o 0 3 o o - 1 2 o o + 1 3 o o o 