data_MnAg2Hg
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.08
_cell_length_b   5.08
_cell_length_c   5.04
_cell_angle_alpha   101.09
_cell_angle_beta   101.09
_cell_angle_gamma   35.27
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MnAg2Hg
_chemical_formula_sum   'Mn1 Ag2 Hg1'
_cell_volume   73.52
_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
  Mn  Mn3  1  0.66  0.0  0.72  1.0
  Ag  Ag0  1  0.61  0.0  0.92  1.0
  Ag  Ag1  1  1.0  0.0  0.19  1.0
  Hg  Hg2  1  0.38  0.0  0.51  1.0

data_MnAg2Hg
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.08
_cell_length_b   5.04
_cell_length_c   5.08
_cell_angle_alpha   101.09
_cell_angle_beta   107.63
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MnAg2Hg
_chemical_formula_sum   'Mn1 Ag2 Hg1'
_cell_volume   73.52
_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
  Mn  Mn0  1  0.0  0.72  0.66  1.0
  Ag  Ag1  1  0.0  0.19  1.0  1.0
  Ag  Ag2  1  0.0  0.92  0.61  1.0
  Hg  Hg3  1  0.0  0.51  0.38  1.0

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