data_[Ca6W2N8]
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 [Pmn2_1]
_cell_length_a [7.6458]
_cell_length_b [6.6156]
_cell_length_c [5.3293]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [31]
_chemical_formula_structural [Ca3WN4]
_chemical_formula_sum '[Ca6 W2 N8]'
_cell_volume [269.5629]
_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  0.2445  0.6724  0.0377  1.0
  Ca  Ca1  2  0.0000  0.8490  0.5380  1.0
  W  W2  2  0.0000  0.1756  0.0008  1.0
  N  N3  4  0.2125  0.3129  0.0841  1.0
  N  N4  2  0.0000  0.1793  0.6525  1.0
  N  N5  2  0.0000  0.8943  0.0803  1.0
]