data_HfCr2Hg
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.9
_cell_length_b   4.02
_cell_length_c   4.09
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfCr2Hg
_chemical_formula_sum   'Hf1 Cr2 Hg1'
_cell_volume   64.11
_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  0.95  0.0  0.04  1.0
  Cr  Cr0  1  0.0  0.0  0.0  1.0
  Cr  Cr1  1  0.95  0.01  0.0  1.0
  Hg  Hg3  1  0.0  0.01  0.04  1.0

data_HfCr2Hg
_symmetry_space_group_name_H-M   Pm
_cell_length_a   3.9
_cell_length_b   4.02
_cell_length_c   4.09
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   6
_chemical_formula_structural   HfCr2Hg
_chemical_formula_sum   'Hf1 Cr2 Hg1'
_cell_volume   64.11
_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
  Hf  Hf0  1  0.95  0.0  0.04  1.0
  Cr  Cr1  1  0.0  0.0  0.0  1.0
  Cr  Cr2  1  0.95  0.0  0.0  1.0
  Hg  Hg3  1  0.0  0.0  0.04  1.0

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