data_Ca2HfRe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.53
_cell_length_b   8.53
_cell_length_c   8.53
_cell_angle_alpha   157.99
_cell_angle_beta   150.36
_cell_angle_gamma   37.23
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca2HfRe
_chemical_formula_sum   'Ca2 Hf1 Re1'
_cell_volume   114.7
_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  0.63  0.0  0.48  1.0
  Ca  Ca1  1  0.0  0.18  0.6  1.0
  Hf  Hf2  1  0.0  0.0  0.0  1.0
  Re  Re3  1  0.0  0.0  0.08  1.0

data_Ca2HfRe
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.25
_cell_length_b   4.36
_cell_length_c   8.53
_cell_angle_alpha   104.82
_cell_angle_beta   101.01
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca2HfRe
_chemical_formula_sum   'Ca2 Hf1 Re1'
_cell_volume   114.7
_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  0.15  0.52  0.15  1.0
  Ca  Ca1  1  0.4  0.58  0.58  1.0
  Hf  Hf2  1  0.0  0.0  0.0  1.0
  Re  Re3  1  0.92  0.92  0.92  1.0

Ca Ca Hf Re
Ca Ca Hf Re 0 3 o o o 0 3 + o + 0 2 o o o 0 2 + o + 0 1 + o o 1 3 o + + 1 3 o o o 1 1 o + + 1 2 o o o 2 3 o o o 