data_[Be2Tl4In2Se8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Be  1.5700  1.0500  0.5900
  Tl  1.6200  1.9000  1.3325
  In  1.7800  1.5500  0.9400
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [C2]
_cell_length_a [9.0762]
_cell_length_b [9.4749]
_cell_length_c [6.9225]
_cell_angle_alpha [90.0000]
_cell_angle_beta [130.5926]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [5]
_chemical_formula_structural [BeTl2InSe4]
_chemical_formula_sum '[Be2 Tl4 In2 Se8]'
_cell_volume [452.0554]
_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
[
  Be  Be0  2  0.0000  0.4932  0.5000  1.0
  Tl  Tl1  2  0.0000  0.2099  0.0000  1.0
  Tl  Tl2  2  0.0000  0.9230  0.5000  1.0
  In  In3  2  0.0000  0.7367  0.0000  1.0
  Se  Se4  4  0.1843  0.6153  0.4500  1.0
  Se  Se5  4  0.2147  0.3967  0.8926  1.0
]