data_[Ca2W2N6]
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 [P-1]
_cell_length_a [3.7015]
_cell_length_b [5.8359]
_cell_length_c [7.3011]
_cell_angle_alpha [104.4596]
_cell_angle_beta [98.4977]
_cell_angle_gamma [91.4929]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [CaWN3]
_chemical_formula_sum '[Ca2 W2 N6]'
_cell_volume [150.7153]
_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  2  0.3185  0.1865  0.3129  1.0
  W  W1  2  0.2170  0.3875  0.8129  1.0
  N  N2  2  0.0930  0.4736  0.5757  1.0
  N  N3  2  0.2087  0.0686  0.7468  1.0
  N  N4  2  0.2720  0.4716  0.1151  1.0
]