data_[Ta4Tl4Fe4Se12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ta  1.5000  1.4500  0.8200
  Tl  1.6200  1.9000  1.3325
  Fe  1.8300  1.4000  0.8525
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [3.5228]
_cell_length_b [16.1829]
_cell_length_c [9.5996]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [TaTlFeSe3]
_chemical_formula_sum '[Ta4 Tl4 Fe4 Se12]'
_cell_volume [547.2592]
_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  0.0000  0.0000  1.0
  Tl  Tl1  4  0.0000  0.2463  0.2500  1.0
  Fe  Fe2  4  0.0000  0.4730  0.7500  1.0
  Se  Se3  8  0.0000  0.3832  0.5549  1.0
  Se  Se4  4  0.0000  0.0734  0.7500  1.0
]