data_[Ca10W2N12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  W  2.3600  1.3500  0.7667
  N  3.0400  0.6500  0.6300
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [5.9103]
_cell_length_b [10.2254]
_cell_length_c [5.8755]
_cell_angle_alpha [90.0000]
_cell_angle_beta [109.8426]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Ca5WN6]
_chemical_formula_sum '[Ca10 W2 N12]'
_cell_volume [334.0051]
_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  0.1653  0.5000  1
  Ca  Ca1  4  0.0000  0.3333  0.0000  1
  Ca  Ca2  2  0.0000  0.5000  0.5000  1
  W  W3  2  0.0000  0.0000  0.0000  1
  N  N4  8  0.2189  0.1444  0.2232  1
  N  N5  4  0.2139  0.0000  0.7830  1
]