data_[Ca16W8N24]
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/c]
_cell_length_a [5.5092]
_cell_length_b [10.7617]
_cell_length_c [12.1621]
_cell_angle_alpha [90.0000]
_cell_angle_beta [96.2425]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Ca2WN3]
_chemical_formula_sum '[Ca16 W8 N24]'
_cell_volume [716.8033]
_cell_formula_units_Z [8]
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  8  0.2250  0.2049  0.3611  1
  Ca  Ca1  8  0.2333  0.1129  0.9273  1
  W  W2  8  0.2147  0.4953  0.8307  1
  N  N3  8  0.1761  0.3298  0.8780  1
  N  N4  8  0.2409  0.0896  0.5390  1
  N  N5  4  0.0000  0.0075  0.2500  1
  N  N6  4  0.0000  0.3705  0.2500  1
]