data_[Ta4Au2Se12]
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 [C2/m]
_cell_length_a [13.8709]
_cell_length_b [3.4117]
_cell_length_c [11.2281]
_cell_angle_alpha [90.0000]
_cell_angle_beta [120.9810]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Ta2AuSe6]
_chemical_formula_sum '[Ta4 Au2 Se12]'
_cell_volume [455.5480]
_cell_formula_units_Z [2]
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  0.1814  0.5000  0.7944  1.0
  Au  Au1  2  0.0000  0.0000  0.5000  1.0
  Se  Se2  4  0.0184  0.0000  0.7379  1.0
  Se  Se3  4  0.1644  0.5000  0.0316  1.0
  Se  Se4  4  0.2163  0.0000  0.6435  1.0
]