data_CoIrCl2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.87
_cell_length_b   5.87
_cell_length_c   5.87
_cell_angle_alpha   145.27
_cell_angle_beta   145.27
_cell_angle_gamma   49.94
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CoIrCl2
_chemical_formula_sum   'Co1 Ir1 Cl2'
_cell_volume   65.22
_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  Co2  1  0.0  0.0  0.32  1.0
  Ir  Ir3  1  0.0  0.75  0.66  1.0
  Cl  Cl0  1  0.0  0.0  0.0  1.0
  Cl  Cl1  1  0.75  0.0  0.66  1.0

data_CoIrCl2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.5
_cell_length_b   3.5
_cell_length_c   5.87
_cell_angle_alpha   107.37
_cell_angle_beta   107.37
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CoIrCl2
_chemical_formula_sum   'Co1 Ir1 Cl2'
_cell_volume   65.22
_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  0.68  0.0  0.68  1.0
  Ir  Ir1  1  0.09  0.75  0.09  1.0
  Cl  Cl2  1  0.0  0.0  0.0  1.0
  Cl  Cl3  1  0.34  0.0  0.09  1.0

Co Ir Cl Cl
Co Ir Cl Cl 0 2 o o o 1 2 o + + 1 3 - + o 2 3 - o - 