data_FeHg2Sb
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.73
_cell_length_b   4.73
_cell_length_c   7.12
_cell_angle_alpha   109.85
_cell_angle_beta   109.85
_cell_angle_gamma   37.28
_symmetry_Int_Tables_number   1
_chemical_formula_structural   FeHg2Sb
_chemical_formula_sum   'Fe1 Hg2 Sb1'
_cell_volume   89.86
_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
  Fe  Fe0  1  0.61  0.0  0.2  1.0
  Hg  Hg1  1  0.38  0.0  0.16  1.0
  Hg  Hg2  1  0.51  0.0  0.95  1.0
  Sb  Sb3  1  0.1  0.0  0.66  1.0

data_FeHg2Sb
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.02
_cell_length_b   4.73
_cell_length_c   7.08
_cell_angle_alpha   70.98
_cell_angle_beta   77.69
_cell_angle_gamma   71.36
_symmetry_Int_Tables_number   1
_chemical_formula_structural   FeHg2Sb
_chemical_formula_sum   'Fe1 Hg2 Sb1'
_cell_volume   89.86
_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
  Fe  Fe0  1  0.0  0.41  0.2  1.0
  Hg  Hg1  1  0.0  0.22  0.16  1.0
  Hg  Hg2  1  0.0  0.56  0.95  1.0
  Sb  Sb3  1  0.0  0.44  0.66  1.0

Fe Hg Hg Sb
Fe Hg Hg Sb 0 1 o o o 0 2 o o - 1 2 o o - 2 3 o o o 