data_CuNi2Ir
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.46
_cell_length_b   4.46
_cell_length_c   4.46
_cell_angle_alpha   131.76
_cell_angle_beta   131.76
_cell_angle_gamma   70.61
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CuNi2Ir
_chemical_formula_sum   'Cu1 Ni2 Ir1'
_cell_volume   48.24
_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  0.0  0.0  1.0
  Ni  Ni2  1  0.0  0.82  0.82  1.0
  Ni  Ni3  1  0.82  0.0  0.82  1.0
  Ir  Ir1  1  0.0  0.0  0.64  1.0

data_CuNi2Ir
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.15
_cell_length_b   5.15
_cell_length_c   4.46
_cell_angle_alpha   90.0
_cell_angle_beta   125.3
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   CuNi2Ir
_chemical_formula_sum   'Cu2 Ni4 Ir2'
_cell_volume   96.48
_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
  Cu  Cu0  2  0.0  0.0  0.0  1.0
  Ni  Ni1  4  0.09  0.09  1.0  1.0
  Ir  Ir2  2  0.0  0.0  0.64  1.0

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