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 [9.4697]
_cell_length_b [8.6579]
_cell_length_c [6.7503]
_cell_angle_alpha [90.0000]
_cell_angle_beta [127.9543]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [5]
_chemical_formula_structural [BeTl2AsSe4]
_chemical_formula_sum '[Be2 Tl4 As2 Se8]'
_cell_volume [436.3856]
_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  0.0025  0.5000  1.0
  Tl  Tl1  2  0.0000  0.5450  0.5000  1.0
  Tl  Tl2  2  0.0000  0.8153  0.0000  1.0
  As  As3  2  0.0000  0.2815  0.0000  1.0
  Se  Se4  4  0.1541  0.1214  0.8833  1.0
  Se  Se5  4  0.2180  0.8621  0.5464  1.0
]