data_CaBiIr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.62
_cell_length_b   6.62
_cell_length_c   6.62
_cell_angle_alpha   150.22
_cell_angle_beta   150.22
_cell_angle_gamma   42.62
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaBiIr
_chemical_formula_sum   'Ca1 Bi1 Ir1'
_cell_volume   71.36
_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  0.0  0.0  0.5  1.0
  Bi  Bi0  1  0.0  0.0  0.96  1.0
  Ir  Ir2  1  0.0  0.0  0.2  1.0

data_CaBiIr
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.81
_cell_length_b   4.81
_cell_length_c   6.62
_cell_angle_alpha   90.0
_cell_angle_beta   111.31
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   CaBiIr
_chemical_formula_sum   'Ca2 Bi2 Ir2'
_cell_volume   142.73
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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  2  0.0  0.0  0.5  1.0
  Bi  Bi1  2  0.0  0.0  0.04  1.0
  Ir  Ir2  2  0.0  0.0  0.8  1.0

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