data_[Ba6Ca6Sb6Br6]
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
  Sb  2.0500  1.4500  0.8300
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [5.2614]
_cell_length_b [5.2614]
_cell_length_c [39.5204]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [BaCaSbBr]
_chemical_formula_sum '[Ba6 Ca6 Sb6 Br6]'
_cell_volume [947.4627]
_cell_formula_units_Z [6]
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  6  0.0000  0.0000  0.3935  1.0
  Ca  Ca1  6  0.0000  0.0000  0.1960  1.0
  Sb  Sb2  6  0.0000  0.0000  0.1142  1.0
  Br  Br3  6  0.0000  0.0000  0.3041  1.0
]