data_Sc2HgSe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.41
_cell_length_b   5.73
_cell_length_c   5.73
_cell_angle_alpha   36.79
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sc2HgSe
_chemical_formula_sum   'Sc2 Hg1 Se1'
_cell_volume   86.65
_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  0.21  0.0  0.02  1.0
  Sc  Sc2  1  0.0  0.0  0.14  1.0
  Hg  Hg0  1  0.21  0.0  0.82  1.0
  Se  Se3  1  0.0  0.0  0.32  1.0

data_Sc2HgSe
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.61
_cell_length_b   4.41
_cell_length_c   5.73
_cell_angle_alpha   90.0
_cell_angle_beta   108.4
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sc2HgSe
_chemical_formula_sum   'Sc2 Hg1 Se1'
_cell_volume   86.65
_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  Sc0  1  0.86  0.0  0.86  1.0
  Sc  Sc1  1  0.98  0.21  0.98  1.0
  Hg  Hg2  1  0.18  0.21  0.18  1.0
  Se  Se3  1  0.68  0.0  0.68  1.0

Sc Sc Hg Se