data_Ca2HfBi
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.21
_cell_length_b   6.21
_cell_length_c   6.21
_cell_angle_alpha   135.83
_cell_angle_beta   135.83
_cell_angle_gamma   64.24
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca2HfBi
_chemical_formula_sum   'Ca2 Hf1 Bi1'
_cell_volume   114.86
_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  0.0  1.0
  Ca  Ca2  1  0.34  0.0  0.63  1.0
  Hf  Hf3  1  0.0  0.0  0.26  1.0
  Bi  Bi0  1  0.0  0.34  0.63  1.0

data_Ca2HfBi
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.67
_cell_length_b   4.67
_cell_length_c   6.21
_cell_angle_alpha   112.08
_cell_angle_beta   112.08
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca2HfBi
_chemical_formula_sum   'Ca2 Hf1 Bi1'
_cell_volume   114.86
_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
  Ca  Ca1  1  0.63  0.3  0.3  1.0
  Hf  Hf2  1  0.26  0.26  0.26  1.0
  Bi  Bi3  1  0.3  0.63  0.3  1.0

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