data_[Pr6Ru2Br6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Pr  1.1300  1.8500  1.0600
  Ru  2.2000  1.3000  0.6610
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [9.1169]
_cell_length_b [4.2532]
_cell_length_c [12.2586]
_cell_angle_alpha [90.0000]
_cell_angle_beta [92.9079]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [Pr3RuBr3]
_chemical_formula_sum '[Pr6 Ru2 Br6]'
_cell_volume [474.7247]
_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  0.1023  0.2500  0.3871  1.0
  Pr  Pr1  2  0.1202  0.2500  0.8395  1.0
  Pr  Pr2  2  0.3197  0.7500  0.6213  1.0
  Ru  Ru3  2  0.1125  0.2500  0.6228  1.0
  Br  Br4  2  0.1140  0.2500  0.1150  1.0
  Br  Br5  2  0.3538  0.7500  0.8742  1.0
  Br  Br6  2  0.3943  0.7500  0.3734  1.0
]