data_[Ta4Sn4Se16]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ta  1.5000  1.4500  0.8200
  Sn  1.9600  1.4500  0.8300
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [7.8031]
_cell_length_b [17.6566]
_cell_length_c [6.5552]
_cell_angle_alpha [90.0000]
_cell_angle_beta [125.4162]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [TaSnSe4]
_chemical_formula_sum '[Ta4 Sn4 Se16]'
_cell_volume [736.0294]
_cell_formula_units_Z [4]
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  4  0.0000  0.4220  0.2500  1.0
  Sn  Sn1  4  0.0000  0.0789  0.7500  1.0
  Se  Se2  8  0.2250  0.5368  0.2246  1.0
  Se  Se3  8  0.2341  0.3261  0.2716  1.0
]