data_CrFeHg2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.3
_cell_length_b   5.3
_cell_length_c   2.76
_cell_angle_alpha   99.89
_cell_angle_beta   99.89
_cell_angle_gamma   116.4
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CrFeHg2
_chemical_formula_sum   'Cr1 Fe1 Hg2'
_cell_volume   65.85
_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
  Cr  Cr0  1  0.0  0.0  0.0  1.0
  Fe  Fe1  1  0.8  0.0  0.0  1.0
  Hg  Hg2  1  0.95  0.75  0.31  1.0
  Hg  Hg3  1  0.95  0.25  0.31  1.0

data_CrFeHg2
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.76
_cell_length_b   5.3
_cell_length_c   5.3
_cell_angle_alpha   116.4
_cell_angle_beta   99.89
_cell_angle_gamma   99.89
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CrFeHg2
_chemical_formula_sum   'Cr1 Fe1 Hg2'
_cell_volume   65.85
_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
  Cr  Cr0  1  0.0  0.0  0.0  1.0
  Fe  Fe1  1  0.0  0.8  0.0  1.0
  Hg  Hg2  1  0.31  0.95  0.25  1.0
  Hg  Hg3  1  0.31  0.95  0.75  1.0

Cr Fe Hg Hg