data_CaBi2Ir
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.52
_cell_length_b   4.52
_cell_length_c   6.56
_cell_angle_alpha   106.64
_cell_angle_beta   106.64
_cell_angle_gamma   56.13
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaBi2Ir
_chemical_formula_sum   'Ca1 Bi2 Ir1'
_cell_volume   105.33
_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  0.0  1.0
  Bi  Bi0  1  0.5  0.0  0.93  1.0
  Bi  Bi1  1  0.35  0.0  0.28  1.0
  Ir  Ir3  1  0.92  0.0  0.1  1.0

data_CaBi2Ir
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.25
_cell_length_b   4.52
_cell_length_c   6.56
_cell_angle_alpha   106.64
_cell_angle_beta   90.0
_cell_angle_gamma   118.07
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaBi2Ir
_chemical_formula_sum   'Ca1 Bi2 Ir1'
_cell_volume   105.33
_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  0.0  1.0
  Bi  Bi1  1  0.0  0.5  0.07  1.0
  Bi  Bi2  1  0.0  0.65  0.72  1.0
  Ir  Ir3  1  0.0  0.08  0.9  1.0

Ca Bi Bi Ir
Ca Bi Bi Ir 0 3 - o o 0 1 - o - 0 2 o o o 1 3 o o + 2 3 - o o 