data_ScHg2Te
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.34
_cell_length_b   3.34
_cell_length_c   9.68
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   110.02
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ScHg2Te
_chemical_formula_sum   'Sc1 Hg2 Te1'
_cell_volume   101.19
_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  Sc2  1  0.0  0.0  0.0  1.0
  Hg  Hg0  1  0.91  0.0  0.47  1.0
  Hg  Hg1  1  0.91  0.0  0.2  1.0
  Te  Te3  1  0.0  0.0  0.84  1.0

data_ScHg2Te
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.34
_cell_length_b   3.34
_cell_length_c   9.68
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   110.02
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ScHg2Te
_chemical_formula_sum   'Sc1 Hg2 Te1'
_cell_volume   101.19
_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  0.0  0.0  0.0  1.0
  Hg  Hg1  1  0.91  0.0  0.2  1.0
  Hg  Hg2  1  0.91  0.0  0.47  1.0
  Te  Te3  1  0.0  0.0  0.84  1.0

Sc Hg Hg Te