data_Ca2HfBi
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.52
_cell_length_b   6.52
_cell_length_c   5.7
_cell_angle_alpha   109.95
_cell_angle_beta   109.95
_cell_angle_gamma   32.14
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca2HfBi
_chemical_formula_sum   'Ca2 Hf1 Bi1'
_cell_volume   120.74
_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  0.24  0.0  0.22  1.0
  Ca  Ca2  1  0.52  0.0  0.83  1.0
  Hf  Hf3  1  0.91  0.0  0.64  1.0
  Bi  Bi0  1  0.1  0.0  0.3  1.0

data_Ca2HfBi
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.61
_cell_length_b   5.7
_cell_length_c   6.52
_cell_angle_alpha   109.95
_cell_angle_beta   106.07
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca2HfBi
_chemical_formula_sum   'Ca2 Hf1 Bi1'
_cell_volume   120.74
_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  0.22  0.24  1.0
  Ca  Ca1  1  0.0  0.83  0.52  1.0
  Hf  Hf2  1  0.0  0.64  0.91  1.0
  Bi  Bi3  1  0.0  0.3  0.1  1.0

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