data_[Ba13Ca2]
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
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [8.1629]
_cell_length_b [11.0344]
_cell_length_c [11.0969]
_cell_angle_alpha [66.1487]
_cell_angle_beta [82.0940]
_cell_angle_gamma [81.7901]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Ba13Ca2]
_chemical_formula_sum '[Ba13 Ca2]'
_cell_volume [901.2848]
_cell_formula_units_Z [1]
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  0.1310  0.7855  0.4698  1.0
  Ba  Ba1  2  0.2001  0.1968  0.2018  1.0
  Ba  Ba2  2  0.2595  0.5961  0.9340  1.0
  Ba  Ba3  2  0.3314  0.9997  0.6655  1.0
  Ba  Ba4  2  0.3842  0.4040  0.4024  1.0
  Ba  Ba5  2  0.4730  0.7975  0.1337  1.0
  Ba  Ba6  1  0.0000  0.0000  0.0000  1.0
  Ca  Ca7  2  0.0680  0.3943  0.7414  1.0
]