data_CrAg2Hg
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.78
_cell_length_b   2.78
_cell_length_c   9.53
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   107.78
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CrAg2Hg
_chemical_formula_sum   'Cr1 Ag2 Hg1'
_cell_volume   70.34
_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
  Cr  Cr2  1  0.0  0.0  0.0  1.0
  Ag  Ag0  1  0.64  0.0  0.36  1.0
  Ag  Ag1  1  0.64  0.0  0.18  1.0
  Hg  Hg3  1  0.0  0.0  0.77  1.0

data_CrAg2Hg
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.78
_cell_length_b   2.78
_cell_length_c   9.53
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   107.78
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CrAg2Hg
_chemical_formula_sum   'Cr1 Ag2 Hg1'
_cell_volume   70.34
_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
  Cr  Cr0  1  0.0  0.0  0.0  1.0
  Ag  Ag1  1  0.64  0.0  0.18  1.0
  Ag  Ag2  1  0.64  0.0  0.36  1.0
  Hg  Hg3  1  0.0  0.0  0.77  1.0

Cr Ag Ag Hg
Cr Ag Ag Hg 0 2 - o o 0 2 o o o 0 3 o o - 1 2 o o o 3 3 o + o 3 3 + o o 