data_[Ca2As2N6]
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 [P1]
_cell_length_a [3.5894]
_cell_length_b [6.0528]
_cell_length_c [6.8355]
_cell_angle_alpha [94.1220]
_cell_angle_beta [96.4176]
_cell_angle_gamma [97.8890]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [CaAsN3]
_chemical_formula_sum '[Ca2 As2 N6]'
_cell_volume [145.6068]
_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  0.5200  0.5975  0.1692  1
  Ca  Ca1  1  0.6956  0.4173  0.6831  1
  As  As2  1  0.1783  0.9098  0.8842  1
  As  As3  1  0.9674  0.1759  0.1986  1
  N  N4  1  0.0665  0.8907  0.1522  1
  N  N5  1  0.1174  0.3670  0.4045  1
  N  N6  1  0.2929  0.6407  0.8347  1
  N  N7  1  0.6053  0.8346  0.4863  1
  N  N8  1  0.6348  0.2430  0.0102  1
  N  N9  1  0.6436  0.0073  0.5667  1
]