data_ScHgSe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.34
_cell_length_b   3.34
_cell_length_c   8.8
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.94
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ScHgSe2
_chemical_formula_sum   'Sc1 Hg1 Se2'
_cell_volume   98.15
_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
  Sc  Sc1  1  0.0  0.0  0.99  1.0
  Hg  Hg0  1  0.34  0.0  0.24  1.0
  Se  Se2  1  0.34  0.0  0.72  1.0
  Se  Se3  1  0.0  0.0  0.25  1.0

data_ScHgSe2
_symmetry_space_group_name_H-M   Pm
_cell_length_a   3.34
_cell_length_b   3.34
_cell_length_c   8.8
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   6
_chemical_formula_structural   ScHgSe2
_chemical_formula_sum   'Sc1 Hg1 Se2'
_cell_volume   98.16
_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
  Sc  Sc0  1  0.0  0.0  0.99  1.0
  Hg  Hg1  1  0.34  0.0  0.24  1.0
  Se  Se2  1  0.0  0.0  0.25  1.0
  Se  Se3  1  0.34  0.0  0.72  1.0

Sc Hg Se Se