data_LaIrBr2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.23
_cell_length_b   7.23
_cell_length_c   4.32
_cell_angle_alpha   90.59
_cell_angle_beta   90.59
_cell_angle_gamma   32.19
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LaIrBr2
_chemical_formula_sum   'La1 Ir1 Br2'
_cell_volume   120.34
_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  La3  1  0.0  0.0  0.0  1.0
  Ir  Ir2  1  0.92  0.0  0.16  1.0
  Br  Br0  1  0.12  0.0  0.3  1.0
  Br  Br1  1  0.73  0.0  0.02  1.0

data_LaIrBr2
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.01
_cell_length_b   4.32
_cell_length_c   7.23
_cell_angle_alpha   90.59
_cell_angle_beta   106.1
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LaIrBr2
_chemical_formula_sum   'La1 Ir1 Br2'
_cell_volume   120.34
_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  La0  1  0.0  0.0  0.0  1.0
  Ir  Ir1  1  0.0  0.16  0.92  1.0
  Br  Br2  1  0.0  0.02  0.73  1.0
  Br  Br3  1  0.0  0.3  0.12  1.0

La Ir Br Br