data_[Ca1Tl1Br4]
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/m]
_cell_length_a [6.9392]
_cell_length_b [4.3076]
_cell_length_c [7.5221]
_cell_angle_alpha [90.0000]
_cell_angle_beta [91.0812]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [10]
_chemical_formula_structural [CaTlBr4]
_chemical_formula_sum '[Ca1 Tl1 Br4]'
_cell_volume [224.8045]
_cell_formula_units_Z [1]
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  1  0.0000  0.0000  0.0000  1
  Tl  Tl1  1  0.0000  0.5000  0.5000  1
  Br  Br2  2  0.2309  0.5000  0.8479  1
  Br  Br3  2  0.2390  0.0000  0.3235  1
]