data_[Ca8Ta4W4N20]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  Ta  1.5000  1.4500  0.8200
  W  2.3600  1.3500  0.7667
  N  3.0400  0.6500  0.6300
]
_symmetry_space_group_name_H-M [Cmc2_1]
_cell_length_a [3.3119]
_cell_length_b [13.3760]
_cell_length_c [11.1292]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [Ca2TaWN5]
_chemical_formula_sum '[Ca8 Ta4 W4 N20]'
_cell_volume [493.0192]
_cell_formula_units_Z [4]
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  0.0902  0.6615  1.0
  Ca  Ca1  4  0.0000  0.1485  0.3160  1.0
  Ta  Ta2  4  0.0000  0.2290  0.0407  1.0
  W  W3  4  0.0000  0.4517  0.4362  1.0
  N  N4  4  0.0000  0.0492  0.0264  1.0
  N  N5  4  0.0000  0.2743  0.6515  1.0
  N  N6  4  0.0000  0.3123  0.4052  1.0
  N  N7  4  0.0000  0.3677  0.0005  1.0
  N  N8  4  0.0000  0.4943  0.7859  1.0
]