data_[Ca2B4Br16]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  B  2.0400  0.8500  0.4100
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [12.5062]
_cell_length_b [10.5045]
_cell_length_c [6.2363]
_cell_angle_alpha [90.0000]
_cell_angle_beta [99.5333]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Ca(BBr4)2]
_chemical_formula_sum '[Ca2 B4 Br16]'
_cell_volume [807.9588]
_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  0.0000  0.0000  1.0
  B  B1  4  0.2039  0.0000  0.6654  1.0
  Br  Br2  8  0.1237  0.1598  0.7485  1.0
  Br  Br3  4  0.1429  0.5000  0.1877  1.0
  Br  Br4  4  0.2017  0.0000  0.3350  1.0
]