data_In2SiTe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.19
_cell_length_b   3.95
_cell_length_c   7.93
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   In2SiTe
_chemical_formula_sum   'In2 Si1 Te1'
_cell_volume   100.14
_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
  In  In0  1  0.6  0.98  0.22  1.0
  In  In1  1  0.6  0.98  0.71  1.0
  Si  Si2  1  0.0  0.0  0.0  1.0
  Te  Te3  1  0.0  0.0  0.96  1.0

data_In2SiTe
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.19
_cell_length_b   3.95
_cell_length_c   7.93
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   In2SiTe
_chemical_formula_sum   'In2 Si1 Te1'
_cell_volume   100.14
_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
  In  In0  1  0.6  0.98  0.22  1.0
  In  In1  1  0.6  0.98  0.71  1.0
  Si  Si2  1  0.0  0.0  0.0  1.0
  Te  Te3  1  0.0  0.0  0.96  1.0

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