data_[Ca2Tb6Nd4Bi12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  Tb  1.1000  1.7500  0.9815
  Nd  1.1400  1.8500  1.2765
  Bi  2.0200  1.6000  1.0350
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [19.8856]
_cell_length_b [4.5150]
_cell_length_c [9.1898]
_cell_angle_alpha [90.0000]
_cell_angle_beta [103.4524]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [CaTb3(NdBi3)2]
_chemical_formula_sum '[Ca2 Tb6 Nd4 Bi12]'
_cell_volume [802.4568]
_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
[
  Ca  Ca0  2  0.0000  0.5000  0.0000  1.0
  Tb  Tb1  4  0.1667  0.0000  0.8340  1.0
  Tb  Tb2  2  0.0000  0.5000  0.5000  1.0
  Nd  Nd3  4  0.1658  0.0000  0.3305  1.0
  Bi  Bi4  4  0.0022  0.0000  0.7444  1.0
  Bi  Bi5  4  0.1656  0.5000  0.5868  1.0
  Bi  Bi6  4  0.1685  0.5000  0.0787  1.0
]