data_[Ce4Tl4Br14]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ce  1.1200  1.8500  1.0800
  Tl  1.6200  1.9000  1.3325
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [Cmmm]
_cell_length_a [9.4274]
_cell_length_b [11.1055]
_cell_length_c [7.7479]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [65]
_chemical_formula_structural [Ce2Tl2Br7]
_chemical_formula_sum '[Ce4 Tl4 Br14]'
_cell_volume [811.1768]
_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
[
  Ce  Ce0  4  0.0000  0.2809  0.5000  1
  Tl  Tl1  4  0.2117  0.0000  0.0000  1
  Br  Br2  8  0.2500  0.2500  0.2539  1
  Br  Br3  4  0.0000  0.5000  0.2648  1
  Br  Br4  2  0.0000  0.0000  0.5000  1
]