data_ReAg2Hg
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.75
_cell_length_b   4.35
_cell_length_c   5.95
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ReAg2Hg
_chemical_formula_sum   'Re1 Ag2 Hg1'
_cell_volume   71.27
_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
  Re  Re3  1  0.0  0.0  0.5  1.0
  Ag  Ag0  1  0.38  0.18  0.91  1.0
  Ag  Ag1  1  0.0  0.0  0.43  1.0
  Hg  Hg2  1  0.38  0.18  0.04  1.0

data_ReAg2Hg
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.75
_cell_length_b   4.35
_cell_length_c   5.95
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ReAg2Hg
_chemical_formula_sum   'Re1 Ag2 Hg1'
_cell_volume   71.27
_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
  Re  Re0  1  0.0  0.0  0.5  1.0
  Ag  Ag1  1  0.0  0.0  0.43  1.0
  Ag  Ag2  1  0.38  0.18  0.91  1.0
  Hg  Hg3  1  0.38  0.18  0.04  1.0

Re Ag Ag Hg
Re Ag Ag Hg 0 2 o o o 1 3 o o + 