data_CrNi2Ir
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.81
_cell_length_b   4.81
_cell_length_c   2.56
_cell_angle_alpha   99.89
_cell_angle_beta   99.89
_cell_angle_gamma   117.74
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CrNi2Ir
_chemical_formula_sum   'Cr1 Ni2 Ir1'
_cell_volume   49.44
_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
  Cr  Cr0  1  0.0  0.0  0.0  1.0
  Ni  Ni2  1  0.82  0.94  0.21  1.0
  Ni  Ni3  1  0.82  0.06  0.21  1.0
  Ir  Ir1  1  0.49  0.0  0.0  1.0

data_CrNi2Ir
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.56
_cell_length_b   4.78
_cell_length_c   4.81
_cell_angle_alpha   116.5
_cell_angle_beta   99.89
_cell_angle_gamma   100.93
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CrNi2Ir
_chemical_formula_sum   'Cr1 Ni2 Ir1'
_cell_volume   49.44
_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
  Cr  Cr0  1  0.0  0.0  0.0  1.0
  Ni  Ni1  1  0.15  0.94  0.76  1.0
  Ni  Ni2  1  0.27  0.06  0.88  1.0
  Ir  Ir3  1  -0.0  0.0  0.49  1.0

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