data_[Ca2Bi8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  Bi  2.0200  1.6000  1.0350
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [5.1866]
_cell_length_b [7.2932]
_cell_length_c [10.2912]
_cell_angle_alpha [90.0000]
_cell_angle_beta [101.6263]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [CaBi4]
_chemical_formula_sum '[Ca2 Bi8]'
_cell_volume [381.2954]
_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  0.0000  0.0000  1
  Bi  Bi1  4  0.1512  0.2082  0.7416  1
  Bi  Bi2  4  0.3525  0.6140  0.0913  1
]