data_[Pr4In4Br16]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Pr  1.1300  1.8500  1.0600
  In  1.7800  1.5500  0.9400
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [8.9574]
_cell_length_b [18.3810]
_cell_length_c [7.5165]
_cell_angle_alpha [90.0000]
_cell_angle_beta [116.6022]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [PrInBr4]
_chemical_formula_sum '[Pr4 In4 Br16]'
_cell_volume [1106.5509]
_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
[
  Pr  Pr0  4  0.0000  0.0685  0.7500  1
  In  In1  4  0.0000  0.3117  0.7500  1
  Br  Br2  8  0.2017  0.0489  0.1815  1
  Br  Br3  8  0.2282  0.1795  0.7584  1
]