data_CaHf2Bi
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.34
_cell_length_b   3.34
_cell_length_c   9.62
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaHf2Bi
_chemical_formula_sum   'Ca1 Hf2 Bi1'
_cell_volume   107.52
_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  0.19  1.0
  Hf  Hf2  1  0.67  0.67  0.34  1.0
  Hf  Hf3  1  0.0  0.0  0.31  1.0
  Bi  Bi0  1  0.67  0.67  0.6  1.0

data_CaHf2Bi
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.73
_cell_length_b   4.73
_cell_length_c   9.62
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   CaHf2Bi
_chemical_formula_sum   'Ca2 Hf4 Bi2'
_cell_volume   215.04
_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  0.19  1.0
  Hf  Hf1  2  0.0  0.0  0.31  1.0
  Hf  Hf2  2  0.17  0.5  0.34  1.0
  Bi  Bi3  2  0.17  0.5  0.6  1.0

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