data_[Ba2Ca28Tb2]
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
  Tb  1.1000  1.7500  0.9815
]
_symmetry_space_group_name_H-M [Amm2]
_cell_length_a [12.8142]
_cell_length_b [7.7820]
_cell_length_c [13.5407]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [38]
_chemical_formula_structural [BaCa14Tb]
_chemical_formula_sum '[Ba2 Ca28 Tb2]'
_cell_volume [1350.2775]
_cell_formula_units_Z [2]
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  0.5000  0.0000  0.9602  1
  Ca  Ca1  8  0.2495  0.2448  0.3748  1
  Ca  Ca2  4  0.0000  0.2488  0.5410  1
  Ca  Ca3  4  0.2456  0.0000  0.1266  1
  Ca  Ca4  4  0.2550  0.0000  0.6234  1
  Ca  Ca5  4  0.5000  0.2487  0.2097  1
  Ca  Ca6  2  0.0000  0.0000  0.2908  1
  Ca  Ca7  2  0.0000  0.0000  0.7898  1
  Tb  Tb8  2  0.5000  0.0000  0.4589  1
]