data_[Pr12Cd2Ni4Br6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Pr  1.1300  1.8500  1.0600
  Cd  1.6900  1.5500  1.0900
  Ni  1.9100  1.3500  0.7400
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [19.5691]
_cell_length_b [4.1185]
_cell_length_c [9.2708]
_cell_angle_alpha [90.0000]
_cell_angle_beta [108.4123]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Pr6CdNi2Br3]
_chemical_formula_sum '[Pr12 Cd2 Ni4 Br6]'
_cell_volume [708.9265]
_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  4  0.0161  0.0000  0.2645  1.0
  Pr  Pr1  4  0.1670  0.5000  0.1257  1.0
  Pr  Pr2  4  0.1804  0.5000  0.5520  1.0
  Cd  Cd3  2  0.0000  0.5000  0.0000  1.0
  Ni  Ni4  4  0.1669  0.0000  0.3351  1.0
  Br  Br5  4  0.1631  0.0000  0.8323  1.0
  Br  Br6  2  0.0000  0.5000  0.5000  1.0
]