data_Mn2AgHg
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.07
_cell_length_b   5.07
_cell_length_c   5.07
_cell_angle_alpha   132.74
_cell_angle_beta   132.74
_cell_angle_gamma   69.06
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mn2AgHg
_chemical_formula_sum   'Mn2 Ag1 Hg1'
_cell_volume   69.13
_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  Mn2  1  0.0  0.0  0.0  1.0
  Mn  Mn3  1  0.03  0.0  0.09  1.0
  Ag  Ag0  1  0.0  0.0  0.18  1.0
  Hg  Hg1  1  0.0  0.03  0.09  1.0

data_Mn2AgHg
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.07
_cell_length_b   4.07
_cell_length_c   5.07
_cell_angle_alpha   113.63
_cell_angle_beta   113.63
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mn2AgHg
_chemical_formula_sum   'Mn2 Ag1 Hg1'
_cell_volume   69.13
_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  0.0  0.0  1.0
  Mn  Mn1  1  0.91  0.0  0.94  1.0
  Ag  Ag2  1  0.82  0.0  0.82  1.0
  Hg  Hg3  1  0.94  0.03  0.94  1.0

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