data_[Pr2Tl4Cu2Br12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Pr  1.1300  1.8500  1.0600
  Tl  1.6200  1.9000  1.3325
  Cu  1.9000  1.3500  0.8200
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [7.9785]
_cell_length_b [9.0092]
_cell_length_c [12.7194]
_cell_angle_alpha [90.0000]
_cell_angle_beta [128.8569]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [PrTl2CuBr6]
_chemical_formula_sum '[Pr2 Tl4 Cu2 Br12]'
_cell_volume [711.9613]
_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
[
  Pr  Pr0  2  0.5000  0.0000  0.0000  1.0
  Tl  Tl1  4  0.2179  0.0962  0.2473  1.0
  Cu  Cu2  2  0.0000  0.0000  0.5000  1.0
  Br  Br3  4  0.1409  0.1616  0.9492  1.0
  Br  Br4  4  0.2740  0.7223  0.9448  1.0
  Br  Br5  4  0.3226  0.0351  0.7129  1.0
]