data_[Ca4Zr4Bi12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  Zr  1.3300  1.5500  0.8600
  Bi  2.0200  1.6000  1.0350
]
_symmetry_space_group_name_H-M [Pbcm]
_cell_length_a [13.9765]
_cell_length_b [6.4710]
_cell_length_c [6.7237]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [57]
_chemical_formula_structural [CaZrBi3]
_chemical_formula_sum '[Ca4 Zr4 Bi12]'
_cell_volume [608.1044]
_cell_formula_units_Z [4]
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  4  0.3176  0.5204  0.2500  1
  Zr  Zr1  4  0.0954  0.2500  0.0000  1
  Bi  Bi2  4  0.0785  0.6378  0.2500  1
  Bi  Bi3  4  0.2396  0.0089  0.2500  1
  Bi  Bi4  4  0.4918  0.2500  0.0000  1
]