data_CaAgHg2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.56
_cell_length_b   4.77
_cell_length_c   6.04
_cell_angle_alpha   90.0
_cell_angle_beta   98.78
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaAgHg2
_chemical_formula_sum   'Ca1 Ag1 Hg2'
_cell_volume   101.39
_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
  Ca  Ca1  1  0.26  0.0  0.4  1.0
  Ag  Ag0  1  1.0  0.39  0.04  1.0
  Hg  Hg2  1  0.09  0.39  0.95  1.0
  Hg  Hg3  1  0.23  0.0  0.55  1.0

data_CaAgHg2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.56
_cell_length_b   4.77
_cell_length_c   6.04
_cell_angle_alpha   90.0
_cell_angle_beta   98.78
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaAgHg2
_chemical_formula_sum   'Ca1 Ag1 Hg2'
_cell_volume   101.39
_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
  Ca  Ca0  1  0.26  0.0  0.4  1.0
  Ag  Ag1  1  1.0  0.39  0.04  1.0
  Hg  Hg2  1  0.09  0.39  0.95  1.0
  Hg  Hg3  1  0.23  0.0  0.55  1.0

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