data_CrIrCl
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.63
_cell_length_b   6.63
_cell_length_c   6.63
_cell_angle_alpha   155.73
_cell_angle_beta   155.73
_cell_angle_gamma   34.59
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CrIrCl
_chemical_formula_sum   'Cr1 Ir1 Cl1'
_cell_volume   49.1
_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  Cr1  1  0.0  0.0  0.42  1.0
  Ir  Ir2  1  0.0  0.0  0.68  1.0
  Cl  Cl0  1  0.0  0.0  0.56  1.0

data_CrIrCl
_symmetry_space_group_name_H-M   Cm
_cell_length_a   3.94
_cell_length_b   3.94
_cell_length_c   6.63
_cell_angle_alpha   90.0
_cell_angle_beta   107.29
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   CrIrCl
_chemical_formula_sum   'Cr2 Ir2 Cl2'
_cell_volume   98.19
_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
  Cr  Cr0  2  0.42  0.0  0.42  1.0
  Ir  Ir1  2  0.18  0.5  0.68  1.0
  Cl  Cl2  2  0.06  0.5  0.56  1.0

Cr Ir Cl
Cr Ir Cl 0 2 o o o 1 2 o o o 