data_[Cr21Os18]
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 [R-3m]
_cell_length_a [4.6955]
_cell_length_b [4.6955]
_cell_length_c [26.2052]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [Cr7Os6]
_chemical_formula_sum '[Cr21 Os18]'
_cell_volume [500.3579]
_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
[
  Cr  Cr0  18  0.0028  0.5014  0.9091  1.0
  Cr  Cr1  3  -0.0000  -0.0000  0.5000  1.0
  Os  Os2  6  0.0000  0.0000  0.0475  1.0
  Os  Os3  6  0.0000  0.0000  0.1520  1.0
  Os  Os4  6  0.0000  0.0000  0.3325  1.0
]