data_[Ba5Ca7]
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 [Pmm2]
_cell_length_a [4.1823]
_cell_length_b [12.5852]
_cell_length_c [11.4501]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [25]
_chemical_formula_structural [Ba5Ca7]
_chemical_formula_sum '[Ba5 Ca7]'
_cell_volume [602.6792]
_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  0.0000  0.1622  0.0085  1
  Ba  Ba1  2  0.5000  0.3301  0.7495  1
  Ba  Ba2  1  0.0000  0.5000  0.4810  1
  Ca  Ca3  2  0.0000  0.1606  0.4887  1
  Ca  Ca4  2  0.5000  0.3270  0.2519  1
  Ca  Ca5  1  0.0000  0.5000  0.0261  1
  Ca  Ca6  1  0.5000  0.0000  0.2682  1
  Ca  Ca7  1  0.5000  0.0000  0.7273  1
]