data_[Pr12Si4Ni2Br6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Pr  1.1300  1.8500  1.0600
  Si  1.9000  1.1000  0.5400
  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 [19.3847]
_cell_length_b [4.2232]
_cell_length_c [9.1243]
_cell_angle_alpha [90.0000]
_cell_angle_beta [105.5927]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Pr6Si2NiBr3]
_chemical_formula_sum '[Pr12 Si4 Ni2 Br6]'
_cell_volume [719.4873]
_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  0.0067  0.0000  0.2151  1.0
  Pr  Pr1  4  0.1563  0.5000  0.1023  1.0
  Pr  Pr2  4  0.1745  0.5000  0.5626  1.0
  Si  Si3  4  0.1659  0.0000  0.3341  1.0
  Ni  Ni4  2  0.0000  0.5000  0.0000  1.0
  Br  Br5  4  0.1701  0.0000  0.8324  1.0
  Br  Br6  2  0.0000  0.5000  0.5000  1.0
]