data_LaGaIr2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.92
_cell_length_b   4.92
_cell_length_c   4.92
_cell_angle_alpha   127.37
_cell_angle_beta   124.67
_cell_angle_gamma   79.88
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LaGaIr2
_chemical_formula_sum   'La1 Ga1 Ir2'
_cell_volume   75.24
_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  0.77  1.0
  Ga  Ga0  1  0.0  0.0  0.0  1.0
  Ir  Ir1  1  0.0  0.28  0.93  1.0
  Ir  Ir2  1  0.18  0.0  0.84  1.0

data_LaGaIr2
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.36
_cell_length_b   4.57
_cell_length_c   4.92
_cell_angle_alpha   117.66
_cell_angle_beta   116.32
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LaGaIr2
_chemical_formula_sum   'La1 Ga1 Ir2'
_cell_volume   75.24
_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  0.77  0.77  1.0
  Ga  Ga1  1  0.0  0.0  0.0  1.0
  Ir  Ir2  1  0.0  0.84  0.66  1.0
  Ir  Ir3  1  0.72  0.64  0.64  1.0

La Ga Ir Ir
La Ga Ir Ir 0 3 o o o 0 1 o o + 0 2 o o o 