data_[Ca12Sc4Bi12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  Sc  1.3600  1.6000  0.8850
  Bi  2.0200  1.6000  1.0350
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [9.0964]
_cell_length_b [13.8393]
_cell_length_c [8.0164]
_cell_angle_alpha [90.0000]
_cell_angle_beta [97.8061]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Ca3ScBi3]
_chemical_formula_sum '[Ca12 Sc4 Bi12]'
_cell_volume [999.8186]
_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  0.0000  0.1618  0.5000  1.0
  Ca  Ca1  4  0.0000  0.2200  0.0000  1.0
  Ca  Ca2  4  0.0918  0.5000  0.3382  1.0
  Sc  Sc3  4  0.1933  0.0000  0.1500  1.0
  Bi  Bi4  8  0.1748  0.3285  0.7121  1.0
  Bi  Bi5  4  0.1096  0.0000  0.7888  1.0
]