data_[Ca4Br16]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [17.2973]
_cell_length_b [4.9908]
_cell_length_c [8.5862]
_cell_angle_alpha [90.0000]
_cell_angle_beta [116.6150]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [CaBr4]
_chemical_formula_sum '[Ca4 Br16]'
_cell_volume [662.6896]
_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
[
  Ca  Ca0  4  0.0000  0.2773  0.2500  1.0
  Br  Br1  8  0.0699  0.2281  0.6426  1.0
  Br  Br2  8  0.2005  0.4073  0.3933  1.0
]