data_[Sr12Br4Cl20]
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 [13.3894]
_cell_length_b [9.5551]
_cell_length_c [10.7824]
_cell_angle_alpha [90.0000]
_cell_angle_beta [112.3352]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Sr3BrCl5]
_chemical_formula_sum '[Sr12 Br4 Cl20]'
_cell_volume [1275.9614]
_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  0.1550  0.5000  0.6750  1.0
  Sr  Sr1  4  0.1687  0.5000  0.1684  1.0
  Sr  Sr2  2  0.0000  0.0000  0.0000  1.0
  Sr  Sr3  2  0.0000  0.0000  0.5000  1.0
  Br  Br4  4  0.1110  0.0000  0.3029  1.0
  Cl  Cl5  8  0.1613  0.1946  0.6739  1.0
  Cl  Cl6  4  0.0000  0.3075  0.0000  1.0
  Cl  Cl7  4  0.0745  0.5000  0.3776  1.0
  Cl  Cl8  4  0.2304  0.0000  0.0325  1.0
]