data_[Ba3Ca3Be6Cl24]
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
  Be  1.5700  1.0500  0.5900
  Cl  3.1600  1.0000  0.7800
]
_symmetry_space_group_name_H-M [R-3]
_cell_length_a [6.1638]
_cell_length_b [6.1638]
_cell_length_c [26.8566]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [148]
_chemical_formula_structural [BaCa(BeCl4)2]
_chemical_formula_sum '[Ba3 Ca3 Be6 Cl24]'
_cell_volume [883.6585]
_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
[
  Ba  Ba0  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  0.2473  1.0
  Cl  Cl3  18  0.0096  0.6454  0.9373  1.0
  Cl  Cl4  6  0.0000  0.0000  0.1724  1.0
]