data_[Ca4Nb4Sb4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  Nb  1.6000  1.4500  0.8200
  Sb  2.0500  1.4500  0.8300
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [9.3172]
_cell_length_b [3.6069]
_cell_length_c [9.5087]
_cell_angle_alpha [90.0000]
_cell_angle_beta [99.7329]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [CaNbSb]
_chemical_formula_sum '[Ca4 Nb4 Sb4]'
_cell_volume [314.9537]
_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  0.0261  0.0000  0.3868  1
  Ca  Ca1  2  0.0844  0.0000  0.7786  1
  Nb  Nb2  2  0.0482  0.5000  0.0712  1
  Nb  Nb3  2  0.3361  0.5000  0.9602  1
  Sb  Sb4  2  0.2745  0.5000  0.6065  1
  Sb  Sb5  2  0.2870  0.0000  0.1844  1
]