data_HfRe2As
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.33
_cell_length_b   8.33
_cell_length_c   8.33
_cell_angle_alpha   21.43
_cell_angle_beta   21.43
_cell_angle_gamma   21.43
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfRe2As
_chemical_formula_sum   'Hf1 Re2 As1'
_cell_volume   67.68
_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
  Hf  Hf1  1  0.0  0.0  0.21  1.0
  Re  Re2  1  0.0  0.0  0.25  1.0
  Re  Re3  1  0.0  0.0  0.17  1.0
  As  As0  1  0.0  0.0  0.0  1.0

data_HfRe2As
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.37
_cell_length_b   3.1
_cell_length_c   8.33
_cell_angle_alpha   90.0
_cell_angle_beta   102.4
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   HfRe2As
_chemical_formula_sum   'Hf2 Re4 As2'
_cell_volume   135.36
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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
  Hf  Hf0  2  0.0  0.0  0.79  1.0
  Re  Re1  2  0.0  0.0  0.75  1.0
  Re  Re2  2  0.0  0.0  0.83  1.0
  As  As3  2  0.0  0.0  0.0  1.0

Hf Re Re As
Hf Re Re As 0 2 o o o 0 1 o o o 2 3 o o o 