data_KHfRe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.95
_cell_length_b   4.46
_cell_length_c   7.57
_cell_angle_alpha   90.0
_cell_angle_beta   94.41
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KHfRe2
_chemical_formula_sum   'K1 Hf1 Re2'
_cell_volume   99.31
_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
  K  K1  1  0.0  0.0  0.0  1.0
  Hf  Hf0  1  0.71  0.0  0.77  1.0
  Re  Re2  1  0.19  0.23  0.64  1.0
  Re  Re3  1  0.18  0.23  0.9  1.0

data_KHfRe2
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.95
_cell_length_b   4.46
_cell_length_c   7.57
_cell_angle_alpha   90.0
_cell_angle_beta   94.41
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KHfRe2
_chemical_formula_sum   'K1 Hf1 Re2'
_cell_volume   99.31
_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
  K  K0  1  0.0  0.0  0.0  1.0
  Hf  Hf1  1  0.71  0.0  0.77  1.0
  Re  Re2  1  0.18  0.23  0.9  1.0
  Re  Re3  1  0.19  0.23  0.64  1.0

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