data_MnAg2Hg
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.12
_cell_length_b   5.12
_cell_length_c   5.12
_cell_angle_alpha   131.85
_cell_angle_beta   131.85
_cell_angle_gamma   70.46
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MnAg2Hg
_chemical_formula_sum   'Mn1 Ag2 Hg1'
_cell_volume   73.04
_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  0.0  0.0  0.0  1.0
  Ag  Ag0  1  0.09  0.0  0.09  1.0
  Ag  Ag1  1  0.0  0.09  0.09  1.0
  Hg  Hg2  1  0.0  0.0  0.18  1.0

data_MnAg2Hg
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.91
_cell_length_b   5.91
_cell_length_c   5.12
_cell_angle_alpha   90.0
_cell_angle_beta   125.23
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   MnAg2Hg
_chemical_formula_sum   'Mn2 Ag4 Hg2'
_cell_volume   146.09
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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  2  0.0  0.0  0.0  1.0
  Ag  Ag1  4  0.45  0.46  1.0  1.0
  Hg  Hg2  2  0.32  0.5  0.82  1.0

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