data_[Zr2Tl2Cu4F16]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Zr  1.3300  1.5500  0.8600
  Tl  1.6200  1.9000  1.3325
  Cu  1.9000  1.3500  0.8200
  F  3.9800  0.5000  0.7050
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [8.2957]
_cell_length_b [6.5707]
_cell_length_c [8.0027]
_cell_angle_alpha [90.0000]
_cell_angle_beta [108.7109]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [ZrTlCu2F8]
_chemical_formula_sum '[Zr2 Tl2 Cu4 F16]'
_cell_volume [413.1630]
_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
[
  Zr  Zr0  2  0.0000  0.0000  0.0000  1
  Tl  Tl1  2  0.0000  0.0000  0.5000  1
  Cu  Cu2  4  0.0434  0.5000  0.7039  1
  F  F3  8  0.0167  0.2150  0.1891  1
  F  F4  4  0.1582  0.5000  0.5068  1
  F  F5  4  0.2400  0.5000  0.9267  1
]