data_ScSiTe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.54
_cell_length_b   5.54
_cell_length_c   5.28
_cell_angle_alpha   95.71
_cell_angle_beta   95.71
_cell_angle_gamma   39.62
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ScSiTe2
_chemical_formula_sum   'Sc1 Si1 Te2'
_cell_volume   102.81
_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  0.93  0.0  0.62  1.0
  Si  Si1  1  0.0  0.0  0.0  1.0
  Te  Te2  1  0.21  0.0  0.46  1.0
  Te  Te3  1  0.66  0.0  0.79  1.0

data_ScSiTe2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.76
_cell_length_b   5.28
_cell_length_c   5.54
_cell_angle_alpha   95.71
_cell_angle_beta   109.81
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ScSiTe2
_chemical_formula_sum   'Sc1 Si1 Te2'
_cell_volume   102.81
_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  0.62  0.93  1.0
  Si  Si1  1  0.0  0.0  0.0  1.0
  Te  Te2  1  0.0  0.46  0.21  1.0
  Te  Te3  1  0.0  0.79  0.66  1.0

Sc Si Te Te
Sc Si Te Te 0 3 o o o 0 2 + o o 0 1 + o + 1 3 - o - 