data_SiTe5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.96
_cell_length_b   12.73
_cell_length_c   12.73
_cell_angle_alpha   18.31
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SiTe5
_chemical_formula_sum   'Si1 Te5'
_cell_volume   201.44
_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
  Si  Si0  1  0.0  0.0  1.0  1.0
  Te  Te1  1  0.0  0.0  0.94  1.0
  Te  Te2  1  0.0  0.0  0.93  1.0
  Te  Te3  1  0.98  0.0  0.27  1.0
  Te  Te4  1  0.98  0.0  0.35  1.0
  Te  Te5  1  0.98  0.0  0.66  1.0

data_SiTe5
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.96
_cell_length_b   4.05
_cell_length_c   12.73
_cell_angle_alpha   99.15
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SiTe5
_chemical_formula_sum   'Si1 Te5'
_cell_volume   201.44
_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
  Si  Si0  1  0.0  1.0  1.0  1.0
  Te  Te1  1  0.0  0.93  0.93  1.0
  Te  Te2  1  0.0  0.94  0.94  1.0
  Te  Te3  1  0.02  0.27  0.27  1.0
  Te  Te4  1  0.02  0.35  0.35  1.0
  Te  Te5  1  0.02  0.66  0.66  1.0

Si Te Te Te Te Te
Si Te Te Te Te Te 0 1 o o o 0 5 - o o 1 2 o o o 1 5 - o o 2 5 - o o 3 4 o o o 4 5 o o o 5 5 + o o 5 5 o + - 