data_CrSiTe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.89
_cell_length_b   4.05
_cell_length_c   5.07
_cell_angle_alpha   90.0
_cell_angle_beta   106.82
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CrSiTe2
_chemical_formula_sum   'Cr1 Si1 Te2'
_cell_volume   96.01
_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
  Cr  Cr0  1  0.71  0.0  0.43  1.0
  Si  Si1  1  0.0  0.0  0.0  1.0
  Te  Te2  1  0.18  0.02  0.6  1.0
  Te  Te3  1  0.25  0.02  0.25  1.0

data_CrSiTe2
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.05
_cell_length_b   4.89
_cell_length_c   5.07
_cell_angle_alpha   106.82
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CrSiTe2
_chemical_formula_sum   'Cr1 Si1 Te2'
_cell_volume   96.01
_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
  Cr  Cr0  1  0.0  0.29  0.57  1.0
  Si  Si1  1  0.0  0.0  0.0  1.0
  Te  Te2  1  0.98  0.75  0.75  1.0
  Te  Te3  1  0.98  0.82  0.4  1.0

Cr Si Te Te
Cr Si Te Te 0 3 o o o 0 2 + o o 1 3 o o o 2 3 o o o 