data_Mn2HgRu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.39
_cell_length_b   4.39
_cell_length_c   3.28
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   92.56
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mn2HgRu
_chemical_formula_sum   'Mn2 Hg1 Ru1'
_cell_volume   63.13
_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  Mn1  1  0.52  0.41  0.64  1.0
  Mn  Mn2  1  0.52  0.59  0.64  1.0
  Hg  Hg0  1  0.03  0.0  0.0  1.0
  Ru  Ru3  1  0.0  0.0  0.0  1.0

data_Mn2HgRu
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.28
_cell_length_b   4.39
_cell_length_c   4.39
_cell_angle_alpha   92.56
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mn2HgRu
_chemical_formula_sum   'Mn2 Hg1 Ru1'
_cell_volume   63.13
_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  0.64  0.52  0.59  1.0
  Mn  Mn1  1  0.64  0.52  0.41  1.0
  Hg  Hg2  1  0.0  0.03  0.0  1.0
  Ru  Ru3  1  0.0  0.0  0.0  1.0

Mn Mn Hg Ru
Mn Mn Hg Ru 0 1 o o o 2 3 o o o 