data_CeB2Ir3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.6
_cell_length_b   5.6
_cell_length_c   3.11
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CeB2Ir3
_chemical_formula_sum   'Ce1 B2 Ir3'
_cell_volume   84.61
_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
  Ce  Ce2  1  0.0  0.0  0.0  1.0
  B  B0  1  0.8  0.62  0.0  1.0
  B  B1  1  0.0  0.24  0.0  1.0
  Ir  Ir3  1  0.8  0.0  0.55  1.0
  Ir  Ir4  1  0.6  0.43  0.55  1.0
  Ir  Ir5  1  0.4  0.43  0.55  1.0

data_CeB2Ir3
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.11
_cell_length_b   5.6
_cell_length_c   5.6
_cell_angle_alpha   120.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CeB2Ir3
_chemical_formula_sum   'Ce1 B2 Ir3'
_cell_volume   84.61
_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
  Ce  Ce0  1  0.0  0.0  0.0  1.0
  B  B1  1  0.0  0.8  0.62  1.0
  B  B2  1  0.0  0.0  0.24  1.0
  Ir  Ir3  1  0.55  0.4  0.43  1.0
  Ir  Ir4  1  0.55  0.6  0.43  1.0
  Ir  Ir5  1  0.55  0.8  0.0  1.0

Ce B B Ir Ir Ir
Ce B B Ir Ir Ir 0 2 o o o 0 1 - - o 0 3 - o o 0 3 - o - 1 4 o o - 1 4 o o o 2 3 - o o 2 3 - o - 4 5 o o o 