data_La2AsIr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.14
_cell_length_b   6.14
_cell_length_c   4.42
_cell_angle_alpha   102.34
_cell_angle_beta   102.34
_cell_angle_gamma   38.66
_symmetry_Int_Tables_number   1
_chemical_formula_structural   La2AsIr
_chemical_formula_sum   'La2 As1 Ir1'
_cell_volume   101.41
_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  La2  1  0.48  0.0  0.09  1.0
  La  La3  1  0.47  0.0  0.2  1.0
  As  As0  1  0.43  0.0  0.05  1.0
  Ir  Ir1  1  0.1  0.0  0.42  1.0

data_La2AsIr
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.07
_cell_length_b   4.42
_cell_length_c   6.14
_cell_angle_alpha   102.34
_cell_angle_beta   109.33
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   La2AsIr
_chemical_formula_sum   'La2 As1 Ir1'
_cell_volume   101.41
_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  0.48  1.0
  La  La1  1  0.0  0.2  0.47  1.0
  As  As2  1  0.0  0.05  0.43  1.0
  Ir  Ir3  1  0.0  0.42  0.1  1.0

La La As Ir
La La As Ir 0 2 o o o 0 1 o o o 0 3 o o o 1 3 o o o 2 3 o o o 2 3 o o - 