data_LaIr2Br
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.35
_cell_length_b   4.35
_cell_length_c   7.83
_cell_angle_alpha   104.28
_cell_angle_beta   104.28
_cell_angle_gamma   54.6
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LaIr2Br
_chemical_formula_sum   'La1 Ir2 Br1'
_cell_volume   115.85
_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  0.82  0.0  0.17  1.0
  Ir  Ir1  1  0.58  0.0  0.2  1.0
  Ir  Ir2  1  0.23  0.0  0.17  1.0
  Br  Br0  1  0.25  0.0  0.25  1.0

data_LaIr2Br
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.99
_cell_length_b   4.35
_cell_length_c   7.83
_cell_angle_alpha   104.28
_cell_angle_beta   90.0
_cell_angle_gamma   117.3
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LaIr2Br
_chemical_formula_sum   'La1 Ir2 Br1'
_cell_volume   115.85
_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  0.18  0.83  1.0
  Ir  Ir1  1  0.0  0.42  0.8  1.0
  Ir  Ir2  1  0.0  0.77  0.83  1.0
  Br  Br3  1  0.0  0.75  0.75  1.0

La Ir Ir Br
La Ir Ir Br 0 1 o o o 2 3 o o o 