data_TiBTe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.75
_cell_length_b   4.75
_cell_length_c   3.49
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   101.43
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiBTe2
_chemical_formula_sum   'Ti1 B1 Te2'
_cell_volume   77.2
_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
  Ti  Ti3  1  0.01  0.0  0.0  1.0
  B  B0  1  0.0  0.0  0.0  1.0
  Te  Te1  1  0.5  0.84  0.75  1.0
  Te  Te2  1  0.5  0.16  0.75  1.0

data_TiBTe2
_symmetry_space_group_name_H-M   P2
_cell_length_a   4.75
_cell_length_b   3.49
_cell_length_c   4.75
_cell_angle_alpha   90.0
_cell_angle_beta   101.43
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   3
_chemical_formula_structural   TiBTe2
_chemical_formula_sum   'Ti1 B1 Te2'
_cell_volume   77.2
_cell_formula_units_Z   1
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-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
  Ti  Ti0  1  0.0  0.0  0.0  1.0
  B  B1  1  0.0  0.0  0.0  1.0
  Te  Te2  2  0.5  0.25  0.84  1.0

Ti B Te Te