data_[Ba4Sr4Br16]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  Sr  0.9500  2.0000  1.3200
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [Cmc2_1]
_cell_length_a [5.8633]
_cell_length_b [22.0977]
_cell_length_c [7.5570]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [BaSrBr4]
_chemical_formula_sum '[Ba4 Sr4 Br16]'
_cell_volume [979.1225]
_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
[
  Ba  Ba0  4  0.0000  0.1857  0.9120  1.0
  Sr  Sr1  4  0.0000  0.4149  0.9914  1.0
  Br  Br2  4  0.0000  0.1094  0.5266  1.0
  Br  Br3  4  0.0000  0.2924  0.2069  1.0
  Br  Br4  4  0.0000  0.3182  0.6922  1.0
  Br  Br5  4  0.0000  0.4536  0.3807  1.0
]