data_Ca3Ir2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.63
_cell_length_b   6.1
_cell_length_c   12.07
_cell_angle_alpha   61.69
_cell_angle_beta   30.35
_cell_angle_gamma   87.95
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca3Ir2
_chemical_formula_sum   'Ca6 Ir4'
_cell_volume   189.42
_cell_formula_units_Z   2
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  0.37  0.53  0.47  1.0
  Ca  Ca1  1  0.45  0.52  0.47  1.0
  Ca  Ca2  1  0.33  0.78  0.23  1.0
  Ca  Ca3  1  0.4  0.79  0.23  1.0
  Ca  Ca4  1  0.91  0.52  0.65  1.0
  Ca  Ca5  1  0.96  0.26  0.37  1.0
  Ir  Ir6  1  0.78  0.55  0.77  1.0
  Ir  Ir7  1  0.05  0.5  0.77  1.0
  Ir  Ir8  1  0.73  0.76  0.53  1.0
  Ir  Ir9  1  0.0  0.81  0.53  1.0

data_Ca3Ir2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.04
_cell_length_b   6.1
_cell_length_c   10.63
_cell_angle_alpha   87.95
_cell_angle_beta   81.77
_cell_angle_gamma   75.56
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca3Ir2
_chemical_formula_sum   'Ca6 Ir4'
_cell_volume   189.42
_cell_formula_units_Z   2
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  0.09  0.82  0.44  1.0
  Ca  Ca1  1  0.34  0.99  0.44  1.0
  Ca  Ca2  1  0.37  0.0  0.16  1.0
  Ca  Ca3  1  0.43  0.98  0.37  1.0
  Ca  Ca4  1  0.44  0.01  0.08  1.0
  Ca  Ca5  1  0.59  0.37  0.68  1.0
  Ir  Ir6  1  0.03  0.7  0.74  1.0
  Ir  Ir7  1  0.1  0.68  0.45  1.0
  Ir  Ir8  1  0.32  0.73  0.18  1.0
  Ir  Ir9  1  0.34  0.66  0.46  1.0

Ca Ca Ca Ca Ca Ca Ir Ir Ir Ir