data_[Be2Tl4Se2]
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
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [Imm2]
_cell_length_a [3.5376]
_cell_length_b [5.9705]
_cell_length_c [9.8901]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [44]
_chemical_formula_structural [BeTl2Se]
_chemical_formula_sum '[Be2 Tl4 Se2]'
_cell_volume [208.8904]
_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  0.0000  0.4604  1
  Tl  Tl1  2  0.0000  0.0000  0.0030  1
  Tl  Tl2  2  0.0000  0.5000  0.1968  1
  Se  Se3  2  0.0000  0.5000  0.8399  1
]