data_[Ca10Os2N12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  Os  2.2000  1.3000  0.6730
  N  3.0400  0.6500  0.6300
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [5.8592]
_cell_length_b [10.1301]
_cell_length_c [5.8138]
_cell_angle_alpha [90.0000]
_cell_angle_beta [109.9450]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Ca5OsN6]
_chemical_formula_sum '[Ca10 Os2 N12]'
_cell_volume [324.3768]
_cell_formula_units_Z [2]
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
[
  Ca  Ca0  4  0.0000  0.1651  0.5000  1.0
  Ca  Ca1  4  0.0000  0.3329  0.0000  1.0
  Ca  Ca2  2  0.0000  0.5000  0.5000  1.0
  Os  Os3  2  0.0000  0.0000  0.0000  1.0
  N  N4  8  0.2177  0.1438  0.2217  1.0
  N  N5  4  0.2119  0.0000  0.7852  1.0
]