data_CuNiIr2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.99
_cell_length_b   4.99
_cell_length_c   4.99
_cell_angle_alpha   147.28
_cell_angle_beta   128.91
_cell_angle_gamma   62.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CuNiIr2
_chemical_formula_sum   'Cu1 Ni1 Ir2'
_cell_volume   51.8
_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
  Cu  Cu0  1  0.0  0.15  0.04  1.0
  Ni  Ni3  1  0.0  0.0  0.33  1.0
  Ir  Ir1  1  0.0  0.0  0.53  1.0
  Ir  Ir2  1  0.41  0.0  0.21  1.0

data_CuNiIr2
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.81
_cell_length_b   4.3
_cell_length_c   4.99
_cell_angle_alpha   115.54
_cell_angle_beta   106.36
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CuNiIr2
_chemical_formula_sum   'Cu1 Ni1 Ir2'
_cell_volume   51.8
_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
  Cu  Cu0  1  0.96  0.11  0.11  1.0
  Ni  Ni1  1  0.67  0.67  0.67  1.0
  Ir  Ir2  1  0.2  0.79  0.2  1.0
  Ir  Ir3  1  0.47  0.47  0.47  1.0

Cu Ni Ir Ir
Cu Ni Ir Ir 0 2 o o - 0 3 o o o 1 2 o o o 