data_[Ba8Ca8]
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 [P2_12_12_1]
_cell_length_a [7.3448]
_cell_length_b [8.4118]
_cell_length_c [13.4793]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [19]
_chemical_formula_structural [BaCa]
_chemical_formula_sum '[Ba8 Ca8]'
_cell_volume [832.7971]
_cell_formula_units_Z [8]
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  4  0.0053  0.1275  0.7467  1.0
  Ba  Ba1  4  0.1692  0.3839  0.0047  1.0
  Ca  Ca2  4  0.0091  0.1284  0.2537  1.0
  Ca  Ca3  4  0.1655  0.8745  0.0060  1.0
]