data_La2NiIr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.54
_cell_length_b   6.54
_cell_length_c   4.16
_cell_angle_alpha   107.96
_cell_angle_beta   107.96
_cell_angle_gamma   33.88
_symmetry_Int_Tables_number   1
_chemical_formula_structural   La2NiIr
_chemical_formula_sum   'La2 Ni1 Ir1'
_cell_volume   93.94
_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  0.11  0.0  0.07  1.0
  La  La2  1  0.98  0.0  0.87  1.0
  Ni  Ni3  1  0.01  0.0  0.81  1.0
  Ir  Ir0  1  0.65  0.0  0.16  1.0

data_La2NiIr
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.81
_cell_length_b   4.16
_cell_length_c   6.54
_cell_angle_alpha   107.96
_cell_angle_beta   106.94
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   La2NiIr
_chemical_formula_sum   'La2 Ni1 Ir1'
_cell_volume   93.94
_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  0.07  0.11  1.0
  La  La1  1  0.0  0.87  0.98  1.0
  Ni  Ni2  1  0.0  0.81  0.01  1.0
  Ir  Ir3  1  0.0  0.16  0.65  1.0

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