data_[Pr6Os18]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Pr  1.1300  1.8500  1.0600
  Os  2.2000  1.3000  0.6730
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [9.3376]
_cell_length_b [5.5131]
_cell_length_c [9.2550]
_cell_angle_alpha [90.0000]
_cell_angle_beta [108.2559]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [PrOs3]
_chemical_formula_sum '[Pr6 Os18]'
_cell_volume [452.4613]
_cell_formula_units_Z [6]
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
[
  Pr  Pr0  4  0.1470  0.0000  0.4213  1.0
  Pr  Pr1  2  0.0000  0.0000  0.0000  1.0
  Os  Os2  8  0.1678  0.2311  0.7664  1.0
  Os  Os3  4  0.0797  0.5000  0.2596  1.0
  Os  Os4  4  0.1363  0.5000  0.9944  1.0
  Os  Os5  2  0.0000  0.5000  0.5000  1.0
]