data_Sr2LaIr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.96
_cell_length_b   9.22
_cell_length_c   9.22
_cell_angle_alpha   27.01
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sr2LaIr
_chemical_formula_sum   'Sr2 La1 Ir1'
_cell_volume   152.56
_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
  Sr  Sr2  1  0.98  0.0  0.28  1.0
  Sr  Sr3  1  0.0  0.0  0.05  1.0
  La  La1  1  0.0  0.0  0.02  1.0
  Ir  Ir0  1  0.98  0.0  0.48  1.0

data_Sr2LaIr
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.96
_cell_length_b   4.3
_cell_length_c   9.22
_cell_angle_alpha   103.5
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sr2LaIr
_chemical_formula_sum   'Sr2 La1 Ir1'
_cell_volume   152.56
_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
  Sr  Sr0  1  0.0  0.05  0.05  1.0
  Sr  Sr1  1  0.02  0.28  0.28  1.0
  La  La2  1  0.0  0.02  0.02  1.0
  Ir  Ir3  1  0.02  0.48  0.48  1.0

Sr Sr La Ir
Sr Sr La Ir 0 1 + o o 0 3 o o o 1 2 o o o 