data_ScTiTe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.62
_cell_length_b   5.62
_cell_length_c   4.8
_cell_angle_alpha   92.76
_cell_angle_beta   92.76
_cell_angle_gamma   38.36
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ScTiTe2
_chemical_formula_sum   'Sc1 Ti1 Te2'
_cell_volume   93.92
_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  0.79  0.0  0.12  1.0
  Ti  Ti3  1  0.84  0.0  0.89  1.0
  Te  Te1  1  0.8  0.0  0.28  1.0
  Te  Te2  1  0.88  0.0  0.71  1.0

data_ScTiTe2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.69
_cell_length_b   4.8
_cell_length_c   5.62
_cell_angle_alpha   92.76
_cell_angle_beta   109.18
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ScTiTe2
_chemical_formula_sum   'Sc1 Ti1 Te2'
_cell_volume   93.92
_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  0.12  0.79  1.0
  Ti  Ti1  1  0.0  0.89  0.84  1.0
  Te  Te2  1  0.0  0.28  0.8  1.0
  Te  Te3  1  0.0  0.71  0.88  1.0

Sc Ti Te Te
Sc Ti Te Te 0 2 o o o 1 3 o o o 