data_[Fe3Sb6Mo3]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Fe  1.8300  1.4000  0.8525
  Sb  2.0500  1.4500  0.8300
  Mo  2.1600  1.4500  0.7750
]
_symmetry_space_group_name_H-M [R3m]
_cell_length_a [3.1060]
_cell_length_b [3.1060]
_cell_length_c [31.6780]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [160]
_chemical_formula_structural [FeSb2Mo]
_chemical_formula_sum '[Fe3 Sb6 Mo3]'
_cell_volume [264.6545]
_cell_formula_units_Z [3]
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
[
  Fe  Fe0  3  0.0000  0.0000  0.5107  1
  Sb  Sb1  3  0.0000  0.0000  0.7782  1
  Sb  Sb2  3  0.0000  0.0000  0.9745  1
  Mo  Mo3  3  0.0000  0.0000  0.2366  1
]