data_LaGaIr2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.44
_cell_length_b   4.44
_cell_length_c   5.64
_cell_angle_alpha   113.18
_cell_angle_beta   113.18
_cell_angle_gamma   58.32
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LaGaIr2
_chemical_formula_sum   'La1 Ga1 Ir2'
_cell_volume   84.38
_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  0.61  0.0  0.52  1.0
  Ga  Ga0  1  0.0  0.0  0.0  1.0
  Ir  Ir1  1  0.17  0.0  0.46  1.0
  Ir  Ir2  1  0.05  0.0  0.57  1.0

data_LaGaIr2
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.33
_cell_length_b   4.44
_cell_length_c   5.64
_cell_angle_alpha   66.8
_cell_angle_beta   67.43
_cell_angle_gamma   60.84
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LaGaIr2
_chemical_formula_sum   'La1 Ga1 Ir2'
_cell_volume   84.38
_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  0.09  0.52  1.0
  Ga  Ga1  1  0.0  0.0  0.0  1.0
  Ir  Ir2  1  0.0  0.47  0.57  1.0
  Ir  Ir3  1  0.0  0.71  0.46  1.0

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