data_TaSnSe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.93
_cell_length_b   8.93
_cell_length_c   8.93
_cell_angle_alpha   158.83
_cell_angle_beta   158.38
_cell_angle_gamma   30.44
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TaSnSe2
_chemical_formula_sum   'Ta1 Sn1 Se2'
_cell_volume   94.6
_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  0.0  0.67  0.2  1.0
  Sn  Sn2  1  0.0  0.0  0.59  1.0
  Se  Se0  1  0.0  0.0  0.74  1.0
  Se  Se1  1  0.64  0.0  0.91  1.0

data_TaSnSe2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.28
_cell_length_b   3.35
_cell_length_c   8.93
_cell_angle_alpha   100.81
_cell_angle_beta   100.59
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TaSnSe2
_chemical_formula_sum   'Ta1 Sn1 Se2'
_cell_volume   94.6
_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  0.33  0.53  0.53  1.0
  Sn  Sn1  1  0.0  0.59  0.59  1.0
  Se  Se2  1  0.0  0.74  0.74  1.0
  Se  Se3  1  0.0  0.91  0.27  1.0

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