data_LaSi2Ir
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.78
_cell_length_b   5.78
_cell_length_c   5.78
_cell_angle_alpha   41.99
_cell_angle_beta   41.99
_cell_angle_gamma   41.99
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LaSi2Ir
_chemical_formula_sum   'La1 Si2 Ir1'
_cell_volume   78.25
_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  0.0  0.0  0.29  1.0
  Si  Si3  1  0.0  0.0  0.51  1.0
  Ir  Ir0  1  0.0  0.0  0.9  1.0

data_LaSi2Ir
_symmetry_space_group_name_H-M   Cm
_cell_length_a   7.18
_cell_length_b   4.14
_cell_length_c   5.78
_cell_angle_alpha   90.0
_cell_angle_beta   114.44
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   LaSi2Ir
_chemical_formula_sum   'La2 Si4 Ir2'
_cell_volume   156.5
_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  2  0.0  0.0  0.0  1.0
  Si  Si1  2  0.0  0.0  0.29  1.0
  Si  Si2  2  0.0  0.0  0.51  1.0
  Ir  Ir3  2  0.0  0.0  0.9  1.0

La Si Si Ir