data_LaSi2Ir
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.11
_cell_length_b   4.18
_cell_length_c   6.04
_cell_angle_alpha   90.0
_cell_angle_beta   91.77
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LaSi2Ir
_chemical_formula_sum   'La1 Si2 Ir1'
_cell_volume   78.41
_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  La1  1  0.0  0.0  0.0  1.0
  Si  Si2  1  0.62  0.09  0.79  1.0
  Si  Si3  1  0.3  0.09  0.25  1.0
  Ir  Ir0  1  0.46  0.0  0.02  1.0

data_LaSi2Ir
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.11
_cell_length_b   4.18
_cell_length_c   6.04
_cell_angle_alpha   90.0
_cell_angle_beta   91.77
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LaSi2Ir
_chemical_formula_sum   'La1 Si2 Ir1'
_cell_volume   78.41
_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  0.0  0.0  1.0
  Si  Si1  1  0.3  0.09  0.25  1.0
  Si  Si2  1  0.62  0.09  0.79  1.0
  Ir  Ir3  1  0.46  0.0  0.02  1.0

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