data_Sc2TiTe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.55
_cell_length_b   5.55
_cell_length_c   5.55
_cell_angle_alpha   135.08
_cell_angle_beta   135.08
_cell_angle_gamma   65.41
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sc2TiTe
_chemical_formula_sum   'Sc2 Ti1 Te1'
_cell_volume   84.15
_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  0.12  0.0  0.34  1.0
  Sc  Sc1  1  0.0  0.12  0.34  1.0
  Ti  Ti3  1  0.0  0.0  0.0  1.0
  Te  Te2  1  0.0  0.0  0.67  1.0

data_Sc2TiTe
_symmetry_space_group_name_H-M   Cm
_cell_length_a   6.0
_cell_length_b   6.0
_cell_length_c   5.55
_cell_angle_alpha   90.0
_cell_angle_beta   122.71
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Sc2TiTe
_chemical_formula_sum   'Sc4 Ti2 Te2'
_cell_volume   168.3
_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  4  0.44  0.44  0.21  1.0
  Ti  Ti1  2  0.0  0.0  0.0  1.0
  Te  Te2  2  0.0  0.0  0.67  1.0

Sc Sc Ti Te