data_TiCoTe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.73
_cell_length_b   3.97
_cell_length_c   6.62
_cell_angle_alpha   90.0
_cell_angle_beta   91.89
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiCoTe2
_chemical_formula_sum   'Ti1 Co1 Te2'
_cell_volume   98.06
_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  0.07  0.0  0.07  1.0
  Co  Co0  1  0.42  0.98  0.14  1.0
  Te  Te1  1  0.17  0.0  0.01  1.0
  Te  Te2  1  0.39  0.98  0.31  1.0

data_TiCoTe2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.73
_cell_length_b   3.97
_cell_length_c   6.62
_cell_angle_alpha   90.0
_cell_angle_beta   91.89
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiCoTe2
_chemical_formula_sum   'Ti1 Co1 Te2'
_cell_volume   98.06
_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  Ti0  1  0.07  0.0  0.07  1.0
  Co  Co1  1  0.42  0.98  0.14  1.0
  Te  Te2  1  0.17  0.0  0.01  1.0
  Te  Te3  1  0.39  0.98  0.31  1.0

Ti Co Te Te
Ti Co Te Te 0 2 o o o 0 1 o - o 1 2 o + o 1 3 o o o 