data_TaSe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.85
_cell_length_b   6.85
_cell_length_c   6.85
_cell_angle_alpha   29.25
_cell_angle_beta   29.25
_cell_angle_gamma   29.25
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TaSe2
_chemical_formula_sum   'Ta1 Se2'
_cell_volume   68.03
_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
  Ta  Ta2  1  0.0  0.0  0.67  1.0
  Se  Se0  1  0.0  0.0  0.87  1.0
  Se  Se1  1  0.0  0.0  0.23  1.0

data_TaSe2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   6.0
_cell_length_b   3.46
_cell_length_c   6.85
_cell_angle_alpha   90.0
_cell_angle_beta   106.95
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   TaSe2
_chemical_formula_sum   'Ta2 Se4'
_cell_volume   136.06
_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
  Ta  Ta0  2  0.0  0.0  0.33  1.0
  Se  Se1  2  -0.0  0.0  0.77  1.0
  Se  Se2  2  0.0  0.0  0.13  1.0

Ta Se Se
Ta Se Se 0 1 o o o 0 2 o o o 1 2 o o + 