data_[Na4Ca1Bi5]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Na  0.9300  1.8000  1.1600
  Ca  1.0000  1.8000  1.1400
  Bi  2.0200  1.6000  1.0350
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [3.5009]
_cell_length_b [3.5009]
_cell_length_c [24.1817]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [Na4CaBi5]
_chemical_formula_sum '[Na4 Ca1 Bi5]'
_cell_volume [296.3720]
_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
[
  Na  Na0  2  0.0000  0.0000  0.2004  1
  Na  Na1  2  0.0000  0.0000  0.3996  1
  Ca  Ca2  1  0.0000  0.0000  0.0000  1
  Bi  Bi3  2  0.5000  0.5000  0.0977  1
  Bi  Bi4  2  0.5000  0.5000  0.2989  1
  Bi  Bi5  1  0.5000  0.5000  0.5000  1
]