data_[Sc12Bi2Sb4As6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Sc  1.3600  1.6000  0.8850
  Bi  2.0200  1.6000  1.0350
  Sb  2.0500  1.4500  0.8300
  As  2.1800  1.1500  0.6600
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [17.7048]
_cell_length_b [4.0032]
_cell_length_c [8.1527]
_cell_angle_alpha [90.0000]
_cell_angle_beta [104.6942]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Sc6BiSb2As3]
_chemical_formula_sum '[Sc12 Bi2 Sb4 As6]'
_cell_volume [558.9328]
_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
[
  Sc  Sc0  4  0.0051  0.0000  0.7321  1.0
  Sc  Sc1  4  0.1627  0.5000  0.5945  1.0
  Sc  Sc2  4  0.1739  0.5000  0.0722  1.0
  Bi  Bi3  2  0.0000  0.5000  0.0000  1.0
  Sb  Sb4  4  0.1662  0.0000  0.3321  1.0
  As  As5  4  0.1663  0.0000  0.8324  1.0
  As  As6  2  0.0000  0.5000  0.5000  1.0
]