data_CoNiIr2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.48
_cell_length_b   4.48
_cell_length_c   4.63
_cell_angle_alpha   99.87
_cell_angle_beta   99.87
_cell_angle_gamma   34.6
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CoNiIr2
_chemical_formula_sum   'Co1 Ni1 Ir2'
_cell_volume   51.97
_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
  Co  Co0  1  0.0  0.0  0.0  1.0
  Ni  Ni3  1  0.87  0.0  0.28  1.0
  Ir  Ir1  1  0.53  0.0  0.42  1.0
  Ir  Ir2  1  0.21  0.0  0.14  1.0

data_CoNiIr2
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.67
_cell_length_b   4.48
_cell_length_c   4.63
_cell_angle_alpha   99.87
_cell_angle_beta   90.0
_cell_angle_gamma   107.3
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CoNiIr2
_chemical_formula_sum   'Co1 Ni1 Ir2'
_cell_volume   51.97
_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
  Co  Co0  1  0.0  0.0  0.0  1.0
  Ni  Ni1  1  0.0  0.13  0.72  1.0
  Ir  Ir2  1  0.0  0.47  0.58  1.0
  Ir  Ir3  1  0.0  0.79  0.86  1.0

Co Ni Ir Ir