data_[Ta1Au2Se3]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ta  1.5000  1.4500  0.8200
  Au  2.5400  1.3500  1.0700
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [4.1590]
_cell_length_b [6.6419]
_cell_length_c [18.7591]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [99.1140]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [TaAu2Se3]
_chemical_formula_sum '[Ta1 Au2 Se3]'
_cell_volume [511.6603]
_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  0.3661  0.2098  0.5288  1
  Au  Au1  1  0.3966  0.6088  0.4754  1
  Au  Au2  1  0.8082  0.0190  0.4487  1
  Se  Se3  1  0.1010  0.8396  0.5452  1
  Se  Se4  1  0.4825  0.2951  0.4007  1
  Se  Se5  1  0.8618  0.2964  0.6011  1
]