data_Mn2HgOs
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.63
_cell_length_b   4.63
_cell_length_c   4.63
_cell_angle_alpha   126.77
_cell_angle_beta   126.77
_cell_angle_gamma   78.63
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mn2HgOs
_chemical_formula_sum   'Mn2 Hg1 Os1'
_cell_volume   61.82
_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  0.0  0.08  0.79  1.0
  Mn  Mn2  1  0.08  0.0  0.79  1.0
  Hg  Hg0  1  0.0  0.0  0.59  1.0
  Os  Os3  1  0.0  0.0  0.0  1.0

data_Mn2HgOs
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.87
_cell_length_b   5.87
_cell_length_c   4.63
_cell_angle_alpha   90.0
_cell_angle_beta   129.31
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Mn2HgOs
_chemical_formula_sum   'Mn4 Hg2 Os2'
_cell_volume   123.64
_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  4  0.25  0.04  0.28  1.0
  Hg  Hg1  2  0.41  0.0  0.41  1.0
  Os  Os2  2  0.0  0.0  0.0  1.0

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