data_[Be2Tl6F8]
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
  F  3.9800  0.5000  0.7050
]
_symmetry_space_group_name_H-M [Pmn2_1]
_cell_length_a [7.1257]
_cell_length_b [7.3315]
_cell_length_c [6.2966]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [31]
_chemical_formula_structural [BeTl3F4]
_chemical_formula_sum '[Be2 Tl6 F8]'
_cell_volume [328.9518]
_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  0.8757  0.0028  1.0
  Tl  Tl1  4  0.2356  0.4371  0.9787  1.0
  Tl  Tl2  2  0.0000  0.0644  0.5229  1.0
  F  F3  4  0.1772  0.8017  0.8775  1.0
  F  F4  2  0.0000  0.0878  0.0110  1.0
  F  F5  2  0.0000  0.7914  0.2358  1.0
]