data_La2SiIr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.94
_cell_length_b   4.94
_cell_length_c   3.95
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   La2SiIr
_chemical_formula_sum   'La2 Si1 Ir1'
_cell_volume   96.4
_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  0.47  0.0  0.98  1.0
  La  La2  1  0.0  0.47  0.98  1.0
  Si  Si3  1  0.0  0.0  0.0  1.0
  Ir  Ir0  1  0.47  0.47  0.0  1.0

data_La2SiIr
_symmetry_space_group_name_H-M   Cm
_cell_length_a   6.99
_cell_length_b   6.99
_cell_length_c   3.95
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   La2SiIr
_chemical_formula_sum   'La4 Si2 Ir2'
_cell_volume   192.81
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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  4  0.23  0.23  0.98  1.0
  Si  Si1  2  0.0  0.0  0.0  1.0
  Ir  Ir2  2  0.47  0.0  0.0  1.0

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