data_HfMgCr2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.22
_cell_length_b   5.22
_cell_length_c   2.69
_cell_angle_alpha   99.61
_cell_angle_beta   99.61
_cell_angle_gamma   115.48
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfMgCr2
_chemical_formula_sum   'Hf1 Mg1 Cr2'
_cell_volume   62.96
_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  Hf2  1  0.79  0.0  0.0  1.0
  Mg  Mg3  1  0.0  0.0  0.0  1.0
  Cr  Cr0  1  0.97  0.21  0.28  1.0
  Cr  Cr1  1  0.97  0.79  0.28  1.0

data_HfMgCr2
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.69
_cell_length_b   5.22
_cell_length_c   5.22
_cell_angle_alpha   115.48
_cell_angle_beta   99.61
_cell_angle_gamma   99.61
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfMgCr2
_chemical_formula_sum   'Hf1 Mg1 Cr2'
_cell_volume   62.96
_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  Hf0  1  0.0  0.79  0.0  1.0
  Mg  Mg1  1  0.0  0.0  0.0  1.0
  Cr  Cr2  1  0.28  0.97  0.21  1.0
  Cr  Cr3  1  0.28  0.97  0.79  1.0

Hf Mg Cr Cr
Hf Mg Cr Cr 0 1 + o o 0 2 o o o 1 2 - o o 1 3 - - o 