data_ScSi2Te
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.26
_cell_length_b   3.26
_cell_length_c   8.58
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   104.24
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ScSi2Te
_chemical_formula_sum   'Sc1 Si2 Te1'
_cell_volume   88.22
_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  0.8  1.0
  Si  Si1  1  0.0  0.0  0.55  1.0
  Si  Si2  1  0.0  0.0  0.18  1.0
  Te  Te3  1  0.0  0.0  0.92  1.0

data_ScSi2Te
_symmetry_space_group_name_H-M   Cmm2
_cell_length_a   4.0
_cell_length_b   5.14
_cell_length_c   8.58
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   35
_chemical_formula_structural   ScSi2Te
_chemical_formula_sum   'Sc2 Si4 Te2'
_cell_volume   176.44
_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, y, z'
  4  'x, -y, z'
  5  'x+1/2, y+1/2, z'
  6  '-x+1/2, -y+1/2, z'
  7  '-x+1/2, y+1/2, z'
  8  '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  0.2  1.0
  Si  Si1  2  0.0  0.0  0.45  1.0
  Si  Si2  2  0.0  0.0  0.82  1.0
  Te  Te3  2  0.0  0.0  0.08  1.0

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