data_[Cs3Ca3Be6Br24]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Cs  0.7900  2.6000  1.8100
  Ca  1.0000  1.8000  1.1400
  Be  1.5700  1.0500  0.5900
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [R-3]
_cell_length_a [6.7858]
_cell_length_b [6.7858]
_cell_length_c [29.7311]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [148]
_chemical_formula_structural [CsCa(BeBr4)2]
_chemical_formula_sum '[Cs3 Ca3 Be6 Br24]'
_cell_volume [1185.6279]
_cell_formula_units_Z [3]
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
[
  Cs  Cs0  3  -0.0000  0.0000  0.5000  1.0
  Ca  Ca1  3  0.0000  0.0000  0.0000  1.0
  Be  Be2  6  0.0000  0.0000  0.2545  1.0
  Br  Br3  18  0.0121  0.6973  0.2765  1.0
  Br  Br4  6  0.0000  0.0000  0.1810  1.0
]