data_[Ni4Ag8Br20]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ni  1.9100  1.3500  0.7400
  Ag  1.9300  1.6000  1.0867
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [5.4185]
_cell_length_b [13.1755]
_cell_length_c [12.4932]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [NiAg2Br5]
_chemical_formula_sum '[Ni4 Ag8 Br20]'
_cell_volume [891.9066]
_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
[
  Ni  Ni0  4  0.0000  0.2055  0.2500  1.0
  Ag  Ag1  8  0.0000  0.1378  0.5877  1.0
  Br  Br2  8  0.0000  0.0754  0.1182  1.0
  Br  Br3  8  0.0000  0.3323  0.1129  1.0
  Br  Br4  4  0.0000  0.2807  0.7500  1.0
]