data_MnHgSe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.7
_cell_length_b   3.7
_cell_length_c   7.26
_cell_angle_alpha   96.42
_cell_angle_beta   96.42
_cell_angle_gamma   53.71
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MnHgSe2
_chemical_formula_sum   'Mn1 Hg1 Se2'
_cell_volume   79.34
_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  0.84  0.0  0.6  1.0
  Se  Se2  1  0.19  0.0  0.92  1.0
  Se  Se3  1  0.5  0.0  0.28  1.0

data_MnHgSe2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.34
_cell_length_b   3.7
_cell_length_c   7.26
_cell_angle_alpha   96.42
_cell_angle_beta   90.0
_cell_angle_gamma   116.85
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MnHgSe2
_chemical_formula_sum   'Mn1 Hg1 Se2'
_cell_volume   79.34
_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  0.0  0.0  0.0  1.0
  Hg  Hg1  1  0.0  0.16  0.4  1.0
  Se  Se2  1  0.0  0.5  0.72  1.0
  Se  Se3  1  0.0  0.81  0.08  1.0

Mn Hg Se Se