data_TaSe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.47
_cell_length_b   6.02
_cell_length_c   27.46
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TaSe2
_chemical_formula_sum   'Ta2 Se4'
_cell_volume   573.79
_cell_formula_units_Z   2
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  0.52  0.8  0.96  1.0
  Ta  Ta1  1  0.02  0.3  0.96  1.0
  Se  Se2  1  0.02  0.97  0.02  1.0
  Se  Se3  1  0.52  0.47  0.02  1.0
  Se  Se4  1  0.52  0.47  0.89  1.0
  Se  Se5  1  0.02  0.97  0.89  1.0

Se Se Ta 0 2 o + + 0 2 - o + 0 2 - + + 1 2 o + o 1 2 - o o 1 2 - + o 
data_TaSe2
_symmetry_space_group_name_H-M   P-6m2
_cell_length_a   3.47
_cell_length_b   3.47
_cell_length_c   27.46
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   187
_chemical_formula_structural   TaSe2
_chemical_formula_sum   'Ta1 Se2'
_cell_volume   286.9
_cell_formula_units_Z   1
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-x+y, -x, -z'
  3  '-y, x-y, z'
  4  'x, y, -z'
  5  '-x+y, -x, z'
  6  '-y, x-y, -z'
  7  '-y, -x, -z'
  8  'x, x-y, z'
  9  '-x+y, y, -z'
  10  '-y, -x, z'
  11  'x, x-y, -z'
  12  '-x+y, 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  0.67  0.33  0.5  1.0
  Se  Se1  2  0.33  0.67  0.56  1.0
