data_InFeHg2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.06
_cell_length_b   3.06
_cell_length_c   9.14
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   91.39
_symmetry_Int_Tables_number   1
_chemical_formula_structural   InFeHg2
_chemical_formula_sum   'In1 Fe1 Hg2'
_cell_volume   85.4
_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
  In  In3  1  0.14  0.0  0.15  1.0
  Fe  Fe0  1  0.0  0.0  0.29  1.0
  Hg  Hg1  1  0.14  0.0  0.43  1.0
  Hg  Hg2  1  0.0  0.0  0.85  1.0

data_InFeHg2
_symmetry_space_group_name_H-M   Pm
_cell_length_a   3.06
_cell_length_b   3.06
_cell_length_c   9.14
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   6
_chemical_formula_structural   InFeHg2
_chemical_formula_sum   'In1 Fe1 Hg2'
_cell_volume   85.42
_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
  In  In0  1  0.14  0.0  0.15  1.0
  Fe  Fe1  1  0.0  0.0  0.29  1.0
  Hg  Hg2  1  0.0  0.0  0.85  1.0
  Hg  Hg3  1  0.14  0.0  0.43  1.0

In Fe Hg Hg
In Fe Hg Hg 0 1 o o o 0 3 o o - 1 2 o o o 3 3 o + o 3 3 + o o 