data_[Ca12As4N2]
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 [P2_1/c]
_cell_length_a [6.6574]
_cell_length_b [7.6330]
_cell_length_c [11.4819]
_cell_angle_alpha [90.0000]
_cell_angle_beta [124.5768]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Ca6As2N]
_chemical_formula_sum '[Ca12 As4 N2]'
_cell_volume [480.4072]
_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  0.1429  0.1639  0.4455  1.0
  Ca  Ca1  4  0.2864  0.7105  0.4475  1.0
  Ca  Ca2  4  0.3633  0.0324  0.2563  1.0
  As  As3  4  0.2107  0.1012  0.7536  1.0
  N  N4  2  0.5000  0.0000  0.5000  1.0
]