data_InAgHg2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.37
_cell_length_b   4.77
_cell_length_c   6.17
_cell_angle_alpha   90.0
_cell_angle_beta   105.43
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   InAgHg2
_chemical_formula_sum   'In1 Ag1 Hg2'
_cell_volume   95.64
_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  0.8  0.39  0.05  1.0
  Ag  Ag0  1  0.53  0.0  0.45  1.0
  Hg  Hg1  1  0.45  0.39  0.89  1.0
  Hg  Hg2  1  0.17  0.0  0.47  1.0

data_InAgHg2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.37
_cell_length_b   4.77
_cell_length_c   6.17
_cell_angle_alpha   90.0
_cell_angle_beta   105.43
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   InAgHg2
_chemical_formula_sum   'In1 Ag1 Hg2'
_cell_volume   95.64
_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  0.8  0.39  0.05  1.0
  Ag  Ag1  1  0.53  0.0  0.45  1.0
  Hg  Hg2  1  0.17  0.0  0.47  1.0
  Hg  Hg3  1  0.45  0.39  0.89  1.0

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