data_Sc2HgTe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.11
_cell_length_b   4.11
_cell_length_c   5.9
_cell_angle_alpha   90.0
_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   99.65
_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  0.0  0.0  0.33  1.0
  Sc  Sc2  1  0.05  0.05  0.03  1.0
  Hg  Hg0  1  0.05  0.05  0.01  1.0
  Te  Te3  1  0.0  0.0  0.39  1.0

data_Sc2HgTe
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.81
_cell_length_b   5.81
_cell_length_c   5.9
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Sc2HgTe
_chemical_formula_sum   'Sc4 Hg2 Te2'
_cell_volume   199.29
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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  2  0.0  0.0  0.33  1.0
  Sc  Sc1  2  0.05  0.0  0.03  1.0
  Hg  Hg2  2  0.05  0.0  0.01  1.0
  Te  Te3  2  0.0  0.0  0.39  1.0

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