data_BaHf2Re
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.46
_cell_length_b   4.99
_cell_length_c   5.25
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaHf2Re
_chemical_formula_sum   'Ba1 Hf2 Re1'
_cell_volume   90.79
_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
  Ba  Ba0  1  0.0  0.0  0.0  1.0
  Hf  Hf1  1  0.0  0.5  0.63  1.0
  Hf  Hf2  1  0.73  0.5  0.0  1.0
  Re  Re3  1  0.73  0.0  0.63  1.0

data_BaHf2Re
_symmetry_space_group_name_H-M   Pm
_cell_length_a   3.46
_cell_length_b   4.99
_cell_length_c   5.25
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   6
_chemical_formula_structural   BaHf2Re
_chemical_formula_sum   'Ba1 Hf2 Re1'
_cell_volume   90.79
_cell_formula_units_Z   1
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '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
  Ba  Ba0  1  0.0  0.0  0.0  1.0
  Hf  Hf1  1  -0.0  0.5  0.63  1.0
  Hf  Hf2  1  0.73  0.5  -0.0  1.0
  Re  Re3  1  0.73  0.0  0.63  1.0

Ba Hf Hf Re
Ba Hf Hf Re 0 2 - - o 0 2 - o o 0 3 - o - 1 3 - o o 1 3 - + o 1 2 - o + 