data_La2NiIr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.94
_cell_length_b   5.94
_cell_length_c   5.94
_cell_angle_alpha   139.22
_cell_angle_beta   139.22
_cell_angle_gamma   59.03
_symmetry_Int_Tables_number   1
_chemical_formula_structural   La2NiIr
_chemical_formula_sum   'La2 Ni1 Ir1'
_cell_volume   88.74
_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  La1  1  0.0  0.0  0.17  1.0
  La  La2  1  0.0  0.07  0.59  1.0
  Ni  Ni3  1  0.0  0.0  0.0  1.0
  Ir  Ir0  1  0.07  0.0  0.59  1.0

data_La2NiIr
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.14
_cell_length_b   4.14
_cell_length_c   5.94
_cell_angle_alpha   110.39
_cell_angle_beta   110.39
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   La2NiIr
_chemical_formula_sum   'La2 Ni1 Ir1'
_cell_volume   88.74
_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  0.48  0.07  0.48  1.0
  La  La1  1  0.83  0.0  0.83  1.0
  Ni  Ni2  1  0.0  0.0  0.0  1.0
  Ir  Ir3  1  0.41  0.0  0.48  1.0

La La Ni Ir
La La Ni Ir 0 2 o o o 1 3 o o o 