data_[Ca36As18N3]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  As  2.1800  1.1500  0.6600
  N  3.0400  0.6500  0.6300
]
_symmetry_space_group_name_H-M [R-3]
_cell_length_a [12.5788]
_cell_length_b [12.5788]
_cell_length_c [12.0489]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [148]
_chemical_formula_structural [Ca12As6N]
_chemical_formula_sum '[Ca36 As18 N3]'
_cell_volume [1651.0381]
_cell_formula_units_Z [3]
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  18  0.0364  0.8173  0.4014  1.0
  Ca  Ca1  18  0.0457  0.8543  0.8926  1.0
  As  As2  18  0.0538  0.7857  0.6563  1.0
  N  N3  3  0.0000  0.0000  0.0000  1.0
]