data_TaSnSe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.99
_cell_length_b   4.99
_cell_length_c   3.31
_cell_angle_alpha   95.96
_cell_angle_beta   95.96
_cell_angle_gamma   93.67
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TaSnSe2
_chemical_formula_sum   'Ta1 Sn1 Se2'
_cell_volume   81.26
_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  0.41  0.0  0.0  1.0
  Sn  Sn2  1  0.0  0.0  0.0  1.0
  Se  Se0  1  0.46  0.18  0.63  1.0
  Se  Se1  1  0.46  0.82  0.63  1.0

data_TaSnSe2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.31
_cell_length_b   4.99
_cell_length_c   4.99
_cell_angle_alpha   93.67
_cell_angle_beta   95.96
_cell_angle_gamma   95.96
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TaSnSe2
_chemical_formula_sum   'Ta1 Sn1 Se2'
_cell_volume   81.26
_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  0.41  0.0  1.0
  Sn  Sn1  1  0.0  0.0  0.0  1.0
  Se  Se2  1  0.63  0.46  0.18  1.0
  Se  Se3  1  0.63  0.46  0.82  1.0

Ta Sn Se Se