data_[Ba2Ca2Br8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  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 [7.4738]
_cell_length_b [7.7709]
_cell_length_c [7.7158]
_cell_angle_alpha [90.0000]
_cell_angle_beta [100.0374]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [13]
_chemical_formula_structural [BaCaBr4]
_chemical_formula_sum '[Ba2 Ca2 Br8]'
_cell_volume [441.2571]
_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
[
  Ba  Ba0  2  0.5000  0.2701  0.7500  1.0
  Ca  Ca1  2  0.0000  0.1725  0.2500  1.0
  Br  Br2  4  0.2429  0.0562  0.0070  1.0
  Br  Br3  4  0.2473  0.4330  0.4018  1.0
]