data_[Sr44Bi40]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Sr  0.9500  2.0000  1.3200
  Bi  2.0200  1.6000  1.0350
]
_symmetry_space_group_name_H-M [I4/mmm]
_cell_length_a [12.8717]
_cell_length_b [12.8717]
_cell_length_c [18.4678]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [139]
_chemical_formula_structural [Sr11Bi10]
_chemical_formula_sum '[Sr44 Bi40]'
_cell_volume [3059.7393]
_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
[
  Sr  Sr0  16  0.0000  0.2507  0.8099  1
  Sr  Sr1  16  0.0000  0.3386  0.3963  1
  Sr  Sr2  8  0.1654  0.1654  0.0000  1
  Sr  Sr3  4  0.0000  0.0000  0.3393  1
  Bi  Bi4  16  0.2064  0.2064  0.3262  1
  Bi  Bi5  8  0.0000  0.3503  0.0000  1
  Bi  Bi6  8  0.1265  0.1265  0.5000  1
  Bi  Bi7  4  0.0000  0.0000  0.1258  1
  Bi  Bi8  4  0.0000  0.5000  0.2500  1
]