data_[Be2Tl4Sb2Se8]
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
  Sb  2.0500  1.4500  0.8300
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [C2]
_cell_length_a [9.5237]
_cell_length_b [8.7858]
_cell_length_c [6.8699]
_cell_angle_alpha [90.0000]
_cell_angle_beta [127.3572]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [5]
_chemical_formula_structural [BeTl2SbSe4]
_chemical_formula_sum '[Be2 Tl4 Sb2 Se8]'
_cell_volume [456.9135]
_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  0.0016  0.0000  1.0
  Tl  Tl1  2  0.0000  0.5500  0.0000  1.0
  Tl  Tl2  2  0.0000  0.8148  0.5000  1.0
  Sb  Sb3  2  0.0000  0.2909  0.5000  1.0
  Se  Se4  4  0.1612  0.1156  0.3789  1.0
  Se  Se5  4  0.2086  0.8623  0.0272  1.0
]