data_[Ca4Tl4Fe4Br20]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  Tl  1.6200  1.9000  1.3325
  Fe  1.8300  1.4000  0.8525
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [9.5532]
_cell_length_b [12.6343]
_cell_length_c [10.4428]
_cell_angle_alpha [90.0000]
_cell_angle_beta [114.1477]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [CaTlFeBr5]
_chemical_formula_sum '[Ca4 Tl4 Fe4 Br20]'
_cell_volume [1150.1260]
_cell_formula_units_Z [4]
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
[
  Ca  Ca0  4  0.0000  0.0000  0.0000  1.0
  Tl  Tl1  4  0.0000  0.3437  0.7500  1.0
  Fe  Fe2  4  0.0000  0.3174  0.2500  1.0
  Br  Br3  8  0.1184  0.2098  0.1250  1.0
  Br  Br4  8  0.1784  0.4335  0.4334  1.0
  Br  Br5  4  0.0000  0.0867  0.7500  1.0
]