data_CaBIr2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.28
_cell_length_b   5.28
_cell_length_c   5.27
_cell_angle_alpha   112.05
_cell_angle_beta   112.05
_cell_angle_gamma   32.67
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaBIr2
_chemical_formula_sum   'Ca1 B1 Ir2'
_cell_volume   73.04
_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  Ca1  1  0.03  0.0  0.21  1.0
  B  B0  1  0.35  0.0  0.39  1.0
  Ir  Ir2  1  0.09  0.0  0.9  1.0
  Ir  Ir3  1  0.74  0.0  0.61  1.0

data_CaBIr2
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.97
_cell_length_b   5.27
_cell_length_c   5.28
_cell_angle_alpha   112.05
_cell_angle_beta   106.33
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaBIr2
_chemical_formula_sum   'Ca1 B1 Ir2'
_cell_volume   73.04
_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  0.21  0.03  1.0
  B  B1  1  0.0  0.39  0.35  1.0
  Ir  Ir2  1  0.0  0.61  0.74  1.0
  Ir  Ir3  1  0.0  0.9  0.09  1.0

Ca B Ir Ir