data_Sc2SiTe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.3
_cell_length_b   9.3
_cell_length_c   9.3
_cell_angle_alpha   21.08
_cell_angle_beta   21.08
_cell_angle_gamma   21.08
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sc2SiTe
_chemical_formula_sum   'Sc2 Si1 Te1'
_cell_volume   91.18
_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  0.13  1.0
  Sc  Sc1  1  0.0  0.0  0.69  1.0
  Si  Si2  1  0.0  0.0  0.65  1.0
  Te  Te3  1  0.0  0.0  0.71  1.0

data_Sc2SiTe
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.89
_cell_length_b   3.4
_cell_length_c   9.3
_cell_angle_alpha   90.0
_cell_angle_beta   102.2
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Sc2SiTe
_chemical_formula_sum   'Sc4 Si2 Te2'
_cell_volume   182.36
_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  0.87  1.0
  Sc  Sc1  2  -0.0  0.0  0.31  1.0
  Si  Si2  2  -0.0  0.0  0.35  1.0
  Te  Te3  2  -0.0  0.0  0.29  1.0

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