data_[Ca2Br8]
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 [P2/c]
_cell_length_a [8.1296]
_cell_length_b [5.7316]
_cell_length_c [7.7310]
_cell_angle_alpha [90.0000]
_cell_angle_beta [101.8615]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [13]
_chemical_formula_structural [CaBr4]
_chemical_formula_sum '[Ca2 Br8]'
_cell_volume [352.5367]
_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  0.2489  0.2500  1
  Br  Br1  4  0.2354  0.4427  0.5562  1
  Br  Br2  4  0.2355  0.0575  0.0441  1
]