data_InHg3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.39
_cell_length_b   4.65
_cell_length_c   6.76
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   InHg3
_chemical_formula_sum   'In1 Hg3'
_cell_volume   106.45
_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  0.0  0.0  0.0  1.0
  Hg  Hg0  1  0.69  0.32  0.06  1.0
  Hg  Hg1  1  0.0  0.0  0.38  1.0
  Hg  Hg2  1  0.69  0.32  0.7  1.0

data_InHg3
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.39
_cell_length_b   4.65
_cell_length_c   6.76
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   InHg3
_chemical_formula_sum   'In1 Hg3'
_cell_volume   106.45
_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  In0  1  0.0  0.0  0.0  1.0
  Hg  Hg1  1  0.0  0.0  0.38  1.0
  Hg  Hg2  1  0.69  0.32  0.06  1.0
  Hg  Hg3  1  0.69  0.32  0.7  1.0

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