data_CaLaIr2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.04
_cell_length_b   5.04
_cell_length_c   3.41
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   96.73
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaLaIr2
_chemical_formula_sum   'Ca1 La1 Ir2'
_cell_volume   85.91
_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
  Ca  Ca0  1  0.0  0.0  0.0  1.0
  La  La3  1  0.35  0.0  0.0  1.0
  Ir  Ir1  1  0.67  0.88  0.7  1.0
  Ir  Ir2  1  0.67  0.12  0.7  1.0

data_CaLaIr2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.41
_cell_length_b   5.04
_cell_length_c   5.04
_cell_angle_alpha   96.73
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaLaIr2
_chemical_formula_sum   'Ca1 La1 Ir2'
_cell_volume   85.91
_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
  Ca  Ca0  1  0.0  0.0  0.0  1.0
  La  La1  1  0.0  0.35  0.0  1.0
  Ir  Ir2  1  0.7  0.67  0.12  1.0
  Ir  Ir3  1  0.7  0.67  0.88  1.0

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