data_[Ba4Nb4Sn4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  Nb  1.6000  1.4500  0.8200
  Sn  1.9600  1.4500  0.8300
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [12.7736]
_cell_length_b [4.6005]
_cell_length_c [8.5184]
_cell_angle_alpha [90.0000]
_cell_angle_beta [128.5426]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [BaNbSn]
_chemical_formula_sum '[Ba4 Nb4 Sn4]'
_cell_volume [391.5275]
_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
[
  Ba  Ba0  2  0.3205  0.5000  0.9400  1
  Ba  Ba1  2  0.4583  0.5000  0.6389  1
  Nb  Nb2  2  0.0630  0.5000  0.3907  1
  Nb  Nb3  2  0.1523  0.0000  0.4167  1
  Sn  Sn4  2  0.0961  0.5000  0.0923  1
  Sn  Sn5  2  0.2876  0.0000  0.2298  1
]