data_Sc2HgTe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.12
_cell_length_b   5.12
_cell_length_c   3.57
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   100.31
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sc2HgTe
_chemical_formula_sum   'Sc2 Hg1 Te1'
_cell_volume   92.13
_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  0.64  0.03  0.78  1.0
  Sc  Sc2  1  0.64  0.97  0.78  1.0
  Hg  Hg0  1  0.28  0.0  0.0  1.0
  Te  Te3  1  0.0  0.0  0.0  1.0

data_Sc2HgTe
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.57
_cell_length_b   5.12
_cell_length_c   5.12
_cell_angle_alpha   100.31
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sc2HgTe
_chemical_formula_sum   'Sc2 Hg1 Te1'
_cell_volume   92.13
_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  0.78  0.64  0.03  1.0
  Sc  Sc1  1  0.78  0.64  0.97  1.0
  Hg  Hg2  1  0.0  0.28  0.0  1.0
  Te  Te3  1  0.0  0.0  0.0  1.0

Sc Sc Hg Te
Sc Sc Hg Te 0 1 o - o 2 3 o o o 