data_TaSe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.8
_cell_length_b   8.23
_cell_length_c   9.76
_cell_angle_alpha   96.09
_cell_angle_beta   97.78
_cell_angle_gamma   108.66
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TaSe2
_chemical_formula_sum   'Ta5 Se10'
_cell_volume   580.89
_cell_formula_units_Z   5
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
  Ta  Ta0  1  0.0  0.0  0.0  1.0
  Ta  Ta1  1  0.45  0.09  0.38  1.0
  Ta  Ta2  1  0.4  0.17  0.17  1.0
  Ta  Ta3  1  0.55  0.87  0.26  1.0
  Ta  Ta4  1  0.3  0.39  0.28  1.0
  Se  Se5  1  0.63  0.63  0.34  1.0
  Se  Se6  1  0.22  0.63  0.21  1.0
  Se  Se7  1  0.04  0.84  0.78  1.0
  Se  Se8  1  0.81  0.42  0.77  1.0
  Se  Se9  1  0.74  0.49  0.19  1.0
  Se  Se10  1  0.1  0.77  0.36  1.0
  Se  Se11  1  0.3  0.58  0.74  1.0
  Se  Se12  1  0.55  0.68  0.81  1.0
  Se  Se13  1  0.94  0.86  0.27  1.0
  Se  Se14  1  0.91  0.4  0.28  1.0

data_TaSe2
_symmetry_space_group_name_H-M   P1
_cell_length_a   7.8
_cell_length_b   8.23
_cell_length_c   9.76
_cell_angle_alpha   96.09
_cell_angle_beta   97.78
_cell_angle_gamma   108.66
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TaSe2
_chemical_formula_sum   'Ta5 Se10'
_cell_volume   580.89
_cell_formula_units_Z   5
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
  Ta  Ta0  1  0.0  0.0  0.0  1.0
  Ta  Ta1  1  0.3  0.39  0.28  1.0
  Ta  Ta2  1  0.4  0.17  0.17  1.0
  Ta  Ta3  1  0.45  0.09  0.38  1.0
  Ta  Ta4  1  0.55  0.87  0.26  1.0
  Se  Se5  1  0.04  0.84  0.78  1.0
  Se  Se6  1  0.1  0.77  0.36  1.0
  Se  Se7  1  0.22  0.63  0.21  1.0
  Se  Se8  1  0.3  0.58  0.74  1.0
  Se  Se9  1  0.55  0.68  0.81  1.0
  Se  Se10  1  0.63  0.63  0.34  1.0
  Se  Se11  1  0.74  0.49  0.19  1.0
  Se  Se12  1  0.81  0.42  0.77  1.0
  Se  Se13  1  0.91  0.4  0.28  1.0
  Se  Se14  1  0.94  0.86  0.27  1.0

Ta Ta Ta Ta Ta Se Se Se Se Se Se Se Se Se Se