data_MgHgSe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.7
_cell_length_b   4.02
_cell_length_c   4.02
_cell_angle_alpha   89.96
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgHgSe2
_chemical_formula_sum   'Mg1 Hg1 Se2'
_cell_volume   91.99
_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
  Mg  Mg1  1  0.0  0.0  0.93  1.0
  Hg  Hg0  1  0.85  0.0  0.17  1.0
  Se  Se2  1  0.85  0.0  0.0  1.0
  Se  Se3  1  0.0  0.0  0.1  1.0

data_MgHgSe2
_symmetry_space_group_name_H-M   Pm
_cell_length_a   4.02
_cell_length_b   4.02
_cell_length_c   5.7
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   6
_chemical_formula_structural   MgHgSe2
_chemical_formula_sum   'Mg1 Hg1 Se2'
_cell_volume   91.99
_cell_formula_units_Z   1
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '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
  Mg  Mg0  1  0.93  0.0  0.0  1.0
  Hg  Hg1  1  0.17  0.0  0.85  1.0
  Se  Se2  1  0.0  0.0  0.85  1.0
  Se  Se3  1  0.1  0.0  0.0  1.0

Mg Hg Se Se