data_[Lu2Tl2Fe2Se6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Lu  1.2700  1.7500  1.0010
  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 [P2_1/m]
_cell_length_a [8.4111]
_cell_length_b [3.9839]
_cell_length_c [10.4826]
_cell_angle_alpha [90.0000]
_cell_angle_beta [110.6972]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [LuTlFeSe3]
_chemical_formula_sum '[Lu2 Tl2 Fe2 Se6]'
_cell_volume [328.5954]
_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
[
  Lu  Lu0  2  0.3173  0.7500  0.3562  1
  Tl  Tl1  2  0.2681  0.2500  0.7927  1
  Fe  Fe2  2  0.0680  0.2500  0.0876  1
  Se  Se3  2  0.0700  0.2500  0.3211  1
  Se  Se4  2  0.2333  0.7500  0.0615  1
  Se  Se5  2  0.4453  0.7500  0.6378  1
]