data_[Ta4Fe2Se12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ta  1.5000  1.4500  0.8200
  Fe  1.8300  1.4000  0.8525
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [14.1133]
_cell_length_b [3.3950]
_cell_length_c [10.9549]
_cell_angle_alpha [90.0000]
_cell_angle_beta [122.7367]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Ta2FeSe6]
_chemical_formula_sum '[Ta4 Fe2 Se12]'
_cell_volume [441.5303]
_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  0.1711  0.5000  0.7848  1.0
  Fe  Fe1  2  0.0000  0.0000  0.5000  1.0
  Se  Se2  4  0.0099  0.0000  0.7247  1.0
  Se  Se3  4  0.1706  0.5000  0.0351  1.0
  Se  Se4  4  0.2000  0.0000  0.6252  1.0
]