data_[Ca8C8Br4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  C  2.5500  0.7000  0.3000
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [14.5479]
_cell_length_b [4.1957]
_cell_length_c [7.0387]
_cell_angle_alpha [90.0000]
_cell_angle_beta [103.3654]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Ca2C2Br]
_chemical_formula_sum '[Ca8 C8 Br4]'
_cell_volume [418.0001]
_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  8  0.1525  0.3210  0.6388  1.0
  C  C1  8  0.2262  0.1381  0.0301  1.0
  Br  Br2  4  0.0000  0.2556  0.2500  1.0
]