data_LaIrCl
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.85
_cell_length_b   6.85
_cell_length_c   6.85
_cell_angle_alpha   151.38
_cell_angle_beta   151.38
_cell_angle_gamma   40.92
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LaIrCl
_chemical_formula_sum   'La1 Ir1 Cl1'
_cell_volume   73.62
_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
  La  La2  1  0.0  0.0  0.61  1.0
  Ir  Ir1  1  0.0  0.0  0.96  1.0
  Cl  Cl0  1  0.0  0.0  0.27  1.0

data_LaIrCl
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.79
_cell_length_b   4.79
_cell_length_c   6.85
_cell_angle_alpha   90.0
_cell_angle_beta   110.46
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   LaIrCl
_chemical_formula_sum   'La2 Ir2 Cl2'
_cell_volume   147.24
_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
  La  La0  2  0.0  0.0  0.39  1.0
  Ir  Ir1  2  0.0  0.0  0.04  1.0
  Cl  Cl2  2  0.0  0.0  0.73  1.0

La Ir Cl
La Ir Cl 0 2 o o o 0 1 o o o 1 2 o o + 