data_LaBIr2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.09
_cell_length_b   5.09
_cell_length_c   5.01
_cell_angle_alpha   105.0
_cell_angle_beta   105.0
_cell_angle_gamma   38.43
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LaBIr2
_chemical_formula_sum   'La1 B1 Ir2'
_cell_volume   77.66
_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  0.09  0.0  0.4  1.0
  B  B0  1  0.5  0.0  0.18  1.0
  Ir  Ir1  1  0.28  0.0  0.04  1.0
  Ir  Ir2  1  0.49  0.0  0.6  1.0

data_LaBIr2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.35
_cell_length_b   5.01
_cell_length_c   5.09
_cell_angle_alpha   105.0
_cell_angle_beta   109.22
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LaBIr2
_chemical_formula_sum   'La1 B1 Ir2'
_cell_volume   77.66
_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  0.4  0.09  1.0
  B  B1  1  0.0  0.18  0.5  1.0
  Ir  Ir2  1  0.0  0.04  0.28  1.0
  Ir  Ir3  1  0.0  0.6  0.49  1.0

La B Ir Ir
La B Ir Ir 0 2 o o o 0 3 o o o 1 2 o o o 1 3 o o o 