data_MnHgSe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.4
_cell_length_b   9.4
_cell_length_c   9.4
_cell_angle_alpha   20.29
_cell_angle_beta   20.29
_cell_angle_gamma   20.29
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MnHgSe2
_chemical_formula_sum   'Mn1 Hg1 Se2'
_cell_volume   87.42
_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  0.0  1.0
  Hg  Hg0  1  0.0  0.0  0.81  1.0
  Se  Se2  1  0.0  0.0  0.87  1.0
  Se  Se3  1  0.0  0.0  0.74  1.0

data_MnHgSe2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.74
_cell_length_b   3.31
_cell_length_c   9.4
_cell_angle_alpha   90.0
_cell_angle_beta   101.74
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   MnHgSe2
_chemical_formula_sum   'Mn2 Hg2 Se4'
_cell_volume   174.84
_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  0.0  1.0
  Hg  Hg1  2  0.0  0.0  0.19  1.0
  Se  Se2  2  0.0  0.0  0.13  1.0
  Se  Se3  2  0.0  0.0  0.26  1.0

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