data_Ga2AgHg
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.16
_cell_length_b   5.25
_cell_length_c   4.89
_cell_angle_alpha   90.0
_cell_angle_beta   90.31
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ga2AgHg
_chemical_formula_sum   'Ga2 Ag1 Hg1'
_cell_volume   81.16
_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
  Ga  Ga1  1  0.78  0.62  0.19  1.0
  Ga  Ga2  1  0.36  0.62  0.69  1.0
  Ag  Ag0  1  0.0  0.0  0.0  1.0
  Hg  Hg3  1  0.57  0.0  0.44  1.0

data_Ga2AgHg
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.16
_cell_length_b   4.89
_cell_length_c   5.25
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.31
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ga2AgHg
_chemical_formula_sum   'Ga2 Ag1 Hg1'
_cell_volume   81.16
_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
  Ga  Ga0  1  0.22  0.81  0.38  1.0
  Ga  Ga1  1  0.64  0.31  0.38  1.0
  Ag  Ag2  1  0.0  0.0  0.0  1.0
  Hg  Hg3  1  0.43  0.56  0.0  1.0

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