data_[Sr8Br12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Sr  0.9500  2.0000  1.3200
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [17.4577]
_cell_length_b [4.8200]
_cell_length_c [11.0673]
_cell_angle_alpha [90.0000]
_cell_angle_beta [117.0326]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Sr2Br3]
_chemical_formula_sum '[Sr8 Br12]'
_cell_volume [829.5350]
_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
[
  Sr  Sr0  4  0.1062  0.5000  0.9208  1.0
  Sr  Sr1  4  0.1399  0.0000  0.3122  1.0
  Br  Br2  4  0.0460  0.0000  0.7265  1.0
  Br  Br3  4  0.1598  0.5000  0.4905  1.0
  Br  Br4  4  0.2184  0.0000  0.1110  1.0
]