data_HfMgCr2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.83
_cell_length_b   4.47
_cell_length_c   5.51
_cell_angle_alpha   90.0
_cell_angle_beta   98.69
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfMgCr2
_chemical_formula_sum   'Hf1 Mg1 Cr2'
_cell_volume   68.93
_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  0.0  0.0  0.72  1.0
  Mg  Mg3  1  0.0  0.0  0.0  1.0
  Cr  Cr0  1  0.06  0.23  0.71  1.0
  Cr  Cr1  1  0.94  0.23  0.74  1.0

data_HfMgCr2
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.83
_cell_length_b   4.47
_cell_length_c   5.51
_cell_angle_alpha   90.0
_cell_angle_beta   98.69
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfMgCr2
_chemical_formula_sum   'Hf1 Mg1 Cr2'
_cell_volume   68.93
_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  0.0  0.72  1.0
  Mg  Mg1  1  0.0  0.0  0.0  1.0
  Cr  Cr2  1  0.06  0.23  0.71  1.0
  Cr  Cr3  1  0.94  0.23  0.74  1.0

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