data_[Sr8Br4Cl12]
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
  Cl  3.1600  1.0000  0.7800
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [17.8856]
_cell_length_b [4.5823]
_cell_length_c [12.6430]
_cell_angle_alpha [90.0000]
_cell_angle_beta [121.0568]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Sr2BrCl3]
_chemical_formula_sum '[Sr8 Br4 Cl12]'
_cell_volume [887.6579]
_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  0.1240  0.5000  0.4366  1
  Sr  Sr1  4  0.1346  0.0000  0.8554  1
  Br  Br2  4  0.0868  0.5000  0.6651  1
  Cl  Cl3  4  0.0532  0.0000  0.2621  1
  Cl  Cl4  4  0.1738  0.5000  0.0188  1
  Cl  Cl5  4  0.2239  0.0000  0.5923  1
]