data_Mn2HgSe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.06
_cell_length_b   8.06
_cell_length_c   8.06
_cell_angle_alpha   21.22
_cell_angle_beta   21.22
_cell_angle_gamma   21.22
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mn2HgSe
_chemical_formula_sum   'Mn2 Hg1 Se1'
_cell_volume   60.03
_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  0.0  0.45  1.0
  Mn  Mn2  1  0.0  0.0  0.17  1.0
  Hg  Hg0  1  0.0  0.0  0.81  1.0
  Se  Se3  1  0.0  0.0  0.0  1.0

data_Mn2HgSe
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.14
_cell_length_b   2.97
_cell_length_c   8.06
_cell_angle_alpha   90.0
_cell_angle_beta   102.28
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Mn2HgSe
_chemical_formula_sum   'Mn4 Hg2 Se2'
_cell_volume   120.06
_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  0.55  1.0
  Mn  Mn1  2  0.0  0.0  0.83  1.0
  Hg  Hg2  2  0.0  0.0  0.19  1.0
  Se  Se3  2  0.0  0.0  0.0  1.0

Mn Mn Hg Se
Mn Mn Hg Se 0 0 o + - 0 0 + - o 0 0 + o - 0 1 o o o 0 2 o o o 1 3 o o o 2 3 o o + 