data_CaB2Ir
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.09
_cell_length_b   5.33
_cell_length_c   5.33
_cell_angle_alpha   37.99
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaB2Ir
_chemical_formula_sum   'Ca1 B2 Ir1'
_cell_volume   54.04
_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  Ca2  1  0.0  0.0  0.89  1.0
  B  B0  1  0.0  0.0  0.1  1.0
  B  B1  1  0.54  0.0  0.45  1.0
  Ir  Ir3  1  0.54  0.0  0.64  1.0

data_CaB2Ir
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.09
_cell_length_b   3.47
_cell_length_c   5.33
_cell_angle_alpha   108.99
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaB2Ir
_chemical_formula_sum   'Ca1 B2 Ir1'
_cell_volume   54.04
_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  0.89  0.89  1.0
  B  B1  1  0.0  0.1  0.1  1.0
  B  B2  1  0.46  0.45  0.45  1.0
  Ir  Ir3  1  0.46  0.64  0.64  1.0

Ca B B Ir