data_[Al3Bi4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Al  1.6100  1.2500  0.6750
  Bi  2.0200  1.6000  1.0350
]
_symmetry_space_group_name_H-M [Pmm2]
_cell_length_a [3.2787]
_cell_length_b [19.9231]
_cell_length_c [8.5870]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [25]
_chemical_formula_structural [Al3Bi4]
_chemical_formula_sum '[Al3 Bi4]'
_cell_volume [560.9261]
_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
[
  Al  Al0  2  0.5000  0.1201  0.6496  1
  Al  Al1  1  0.0000  0.0000  0.1833  1
  Bi  Bi2  2  0.5000  0.1236  0.2903  1
  Bi  Bi3  1  0.0000  0.0000  0.5246  1
  Bi  Bi4  1  0.5000  0.0000  0.8877  1
]