data_[Ca2Tl2Br6]
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
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [9.2159]
_cell_length_b [4.3692]
_cell_length_c [9.2416]
_cell_angle_alpha [90.0000]
_cell_angle_beta [97.9054]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [CaTlBr3]
_chemical_formula_sum '[Ca2 Tl2 Br6]'
_cell_volume [368.5898]
_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
[
  Ca  Ca0  2  0.3511  0.2500  0.8368  1.0
  Tl  Tl1  2  0.1991  0.2500  0.3867  1.0
  Br  Br2  2  0.0538  0.2500  0.7012  1.0
  Br  Br3  2  0.3299  0.7500  0.0511  1.0
  Br  Br4  2  0.4067  0.7500  0.6431  1.0
]