data_CrNi2Ir
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.45
_cell_length_b   4.45
_cell_length_c   4.45
_cell_angle_alpha   131.73
_cell_angle_beta   131.73
_cell_angle_gamma   70.66
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CrNi2Ir
_chemical_formula_sum   'Cr1 Ni2 Ir1'
_cell_volume   47.93
_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  0.0  0.0  0.63  1.0
  Ni  Ni3  1  0.82  0.0  0.81  1.0
  Ir  Ir1  1  0.0  0.82  0.81  1.0

data_CrNi2Ir
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.64
_cell_length_b   3.64
_cell_length_c   4.45
_cell_angle_alpha   114.14
_cell_angle_beta   114.14
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CrNi2Ir
_chemical_formula_sum   'Cr1 Ni2 Ir1'
_cell_volume   47.93
_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  0.19  0.0  0.0  1.0
  Ni  Ni2  1  0.37  0.0  0.37  1.0
  Ir  Ir3  1  0.0  0.82  0.0  1.0

Cr Ni Ni Ir