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 [Pm]
_cell_length_a [5.4036]
_cell_length_b [3.4277]
_cell_length_c [7.9019]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.4018]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [6]
_chemical_formula_structural [CaWN3]
_chemical_formula_sum '[Ca2 W2 N6]'
_cell_volume [146.3546]
_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  1  0.5188  0.5000  0.3720  1.0
  Ca  Ca1  1  0.5389  0.5000  0.8722  1.0
  W  W2  1  0.0229  0.0000  0.6402  1.0
  W  W3  1  0.9771  0.0000  0.0952  1.0
  N  N4  1  0.2084  0.5000  0.6254  1.0
  N  N5  1  0.2954  0.0000  0.2065  1.0
  N  N6  1  0.3195  0.0000  0.0243  1.0
  N  N7  1  0.7674  0.0000  0.4970  1.0
  N  N8  1  0.8190  0.5000  0.1390  1.0
  N  N9  1  0.8638  0.0000  0.8497  1.0
]