data_[Ca2Ac4Br16]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  Ac  1.1000  1.9500  1.2600
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [17.0444]
_cell_length_b [5.0526]
_cell_length_c [10.3326]
_cell_angle_alpha [90.0000]
_cell_angle_beta [101.6071]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [CaAc2Br8]
_chemical_formula_sum '[Ca2 Ac4 Br16]'
_cell_volume [871.6343]
_cell_formula_units_Z [2]
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
[
  Ca  Ca0  2  0.0000  0.5000  0.0000  1
  Ac  Ac1  4  0.2380  0.5000  0.7157  1
  Br  Br2  4  0.0718  0.5000  0.7684  1
  Br  Br3  4  0.0836  0.0000  0.1357  1
  Br  Br4  4  0.1713  0.0000  0.5236  1
  Br  Br5  4  0.2371  0.5000  0.1175  1
]