data_TaNbSe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.4
_cell_length_b   4.4
_cell_length_c   5.55
_cell_angle_alpha   101.96
_cell_angle_beta   101.96
_cell_angle_gamma   42.76
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TaNbSe2
_chemical_formula_sum   'Ta1 Nb1 Se2'
_cell_volume   71.25
_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  Ta3  1  0.48  0.0  0.71  1.0
  Nb  Nb0  1  0.0  0.0  0.0  1.0
  Se  Se1  1  0.12  0.0  0.06  1.0
  Se  Se2  1  0.84  0.0  0.36  1.0

data_TaNbSe2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.21
_cell_length_b   4.4
_cell_length_c   5.55
_cell_angle_alpha   101.96
_cell_angle_beta   90.0
_cell_angle_gamma   111.38
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TaNbSe2
_chemical_formula_sum   'Ta1 Nb1 Se2'
_cell_volume   71.25
_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  Ta0  1  0.0  0.52  0.29  1.0
  Nb  Nb1  1  0.0  0.0  0.0  1.0
  Se  Se2  1  0.0  0.16  0.64  1.0
  Se  Se3  1  0.0  0.88  0.94  1.0

Ta Nb Se Se
Ta Nb Se Se 0 3 - o o 0 3 o o o 0 2 o o + 0 2 + o + 0 1 o o + 0 1 + o + 0 0 + - o 1 2 o o o 1 3 - o o 2 3 - o o 