data_[Cr4Os12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Cr  1.6600  1.4000  0.9400
  Os  2.2000  1.3000  0.6730
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [5.4417]
_cell_length_b [9.4571]
_cell_length_c [4.2901]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [CrOs3]
_chemical_formula_sum '[Cr4 Os12]'
_cell_volume [220.7826]
_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
[
  Cr  Cr0  4  0.0000  0.4210  0.7500  1.0
  Os  Os1  8  0.2432  0.3362  0.2500  1.0
  Os  Os2  4  0.0000  0.0835  0.2500  1.0
]