data_[Ca4Bi4Sb4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  Bi  2.0200  1.6000  1.0350
  Sb  2.0500  1.4500  0.8300
]
_symmetry_space_group_name_H-M [Amm2]
_cell_length_a [4.7023]
_cell_length_b [4.5361]
_cell_length_c [16.9958]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [38]
_chemical_formula_structural [CaBiSb]
_chemical_formula_sum '[Ca4 Bi4 Sb4]'
_cell_volume [362.5271]
_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  2  0.5000  0.0000  0.1628  1
  Ca  Ca1  2  0.5000  0.0000  0.8681  1
  Bi  Bi2  2  0.0000  0.0000  0.6968  1
  Bi  Bi3  2  0.5000  0.0000  0.5149  1
  Sb  Sb4  2  0.0000  0.0000  0.0175  1
  Sb  Sb5  2  0.0000  0.0000  0.3222  1
]