data_CaLa2Ir
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.92
_cell_length_b   8.19
_cell_length_c   8.19
_cell_angle_alpha   31.2
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaLa2Ir
_chemical_formula_sum   'Ca1 La2 Ir1'
_cell_volume   136.03
_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  0.58  1.0
  La  La2  1  0.0  0.0  0.64  1.0
  La  La3  1  0.96  0.0  0.28  1.0
  Ir  Ir1  1  0.96  0.0  0.06  1.0

data_CaLa2Ir
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.92
_cell_length_b   4.4
_cell_length_c   8.19
_cell_angle_alpha   105.6
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaLa2Ir
_chemical_formula_sum   'Ca1 La2 Ir1'
_cell_volume   136.03
_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  0.58  0.58  1.0
  La  La1  1  0.0  0.64  0.64  1.0
  La  La2  1  0.04  0.28  0.28  1.0
  Ir  Ir3  1  0.04  0.06  0.06  1.0

Ca La La Ir