data_[Be2Tl4As2Se8]
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
  As  2.1800  1.1500  0.6600
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [C2]
_cell_length_a [9.4654]
_cell_length_b [8.6526]
_cell_length_c [6.7395]
_cell_angle_alpha [90.0000]
_cell_angle_beta [128.0642]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [5]
_chemical_formula_structural [BeTl2AsSe4]
_chemical_formula_sum '[Be2 Tl4 As2 Se8]'
_cell_volume [434.5774]
_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  0.9973  0.0000  1
  Tl  Tl1  2  0.0000  0.1847  0.5000  1
  Tl  Tl2  2  0.0000  0.4551  0.0000  1
  As  As3  2  0.0000  0.7184  0.5000  1
  Se  Se4  4  0.1539  0.8786  0.3832  1
  Se  Se5  4  0.2183  0.1381  0.0464  1
]