data_[Tl2Fe4Se4O12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Tl  1.6200  1.9000  1.3325
  Fe  1.8300  1.4000  0.8525
  Se  2.5500  1.1500  1.0133
  O  3.4400  0.6000  1.2600
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [5.8322]
_cell_length_b [10.2131]
_cell_length_c [5.9785]
_cell_angle_alpha [90.0000]
_cell_angle_beta [112.2527]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [TlFe2(SeO3)2]
_chemical_formula_sum '[Tl2 Fe4 Se4 O12]'
_cell_volume [329.5879]
_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
[
  Tl  Tl0  2  0.0000  0.5000  0.5000  1
  Fe  Fe1  4  0.0000  0.1560  0.5000  1
  Se  Se2  4  0.0000  0.2204  0.0000  1
  O  O3  8  0.1072  0.3117  0.2803  1
  O  O4  4  0.1206  0.0000  0.3419  1
]