data_[Ba6Ca18]
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 [Pmmn]
_cell_length_a [8.3218]
_cell_length_b [19.8390]
_cell_length_c [6.8315]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [59]
_chemical_formula_structural [BaCa3]
_chemical_formula_sum '[Ba6 Ca18]'
_cell_volume [1127.8622]
_cell_formula_units_Z [6]
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  0.0000  0.1657  0.6866  1
  Ba  Ba1  2  0.0000  0.5000  0.9474  1
  Ca  Ca2  8  0.2492  0.3329  0.8140  1
  Ca  Ca3  4  0.0000  0.3329  0.3161  1
  Ca  Ca4  4  0.2495  0.0000  0.5510  1
  Ca  Ca5  2  0.0000  0.0000  0.0634  1
]