data_Mn2HgSe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.89
_cell_length_b   4.89
_cell_length_c   4.89
_cell_angle_alpha   126.87
_cell_angle_beta   126.87
_cell_angle_gamma   78.47
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mn2HgSe
_chemical_formula_sum   'Mn2 Hg1 Se1'
_cell_volume   72.44
_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  0.19  0.89  1.0
  Mn  Mn2  1  0.19  0.0  0.89  1.0
  Hg  Hg0  1  0.0  0.0  0.79  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   6.19
_cell_length_b   6.19
_cell_length_c   4.89
_cell_angle_alpha   90.0
_cell_angle_beta   129.23
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Mn2HgSe
_chemical_formula_sum   'Mn4 Hg2 Se2'
_cell_volume   144.89
_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  0.41  0.41  0.71  1.0
  Hg  Hg1  2  0.0  0.0  0.79  1.0
  Se  Se2  2  0.0  0.0  0.0  1.0

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