data_[Ba3Li24Ca9]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  Li  0.9800  1.4500  0.9000
  Ca  1.0000  1.8000  1.1400
]
_symmetry_space_group_name_H-M [R3m]
_cell_length_a [6.3491]
_cell_length_b [6.3491]
_cell_length_c [30.3467]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [160]
_chemical_formula_structural [BaLi8Ca3]
_chemical_formula_sum '[Ba3 Li24 Ca9]'
_cell_volume [1059.4061]
_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  0.8751  1.0
  Li  Li1  9  0.1674  0.3349  0.2740  1.0
  Li  Li2  9  0.1687  0.3374  0.7683  1.0
  Li  Li3  3  0.0000  0.0000  0.1849  1.0
  Li  Li4  3  0.0000  0.0000  0.6888  1.0
  Ca  Ca5  3  0.0000  0.0000  0.0036  1.0
  Ca  Ca6  3  0.0000  0.0000  0.3743  1.0
  Ca  Ca7  3  0.0000  0.0000  0.4961  1.0
]