data_[Ca6Sc4Bi8]
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 [14.5238]
_cell_length_b [4.9244]
_cell_length_c [10.1802]
_cell_angle_alpha [90.0000]
_cell_angle_beta [129.6954]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Ca3(ScBi2)2]
_chemical_formula_sum '[Ca6 Sc4 Bi8]'
_cell_volume [560.2369]
_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  4  0.1518  0.5000  0.7261  1.0
  Ca  Ca1  2  0.0000  0.0000  0.0000  1.0
  Sc  Sc2  4  0.1402  0.5000  0.3162  1.0
  Bi  Bi3  4  0.0843  0.0000  0.4137  1.0
  Bi  Bi4  4  0.1593  0.5000  0.0452  1.0
]