data_[Ca12As2N4Cl6]
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
  Cl  3.1600  1.0000  0.7800
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [6.7014]
_cell_length_b [11.6108]
_cell_length_c [7.1369]
_cell_angle_alpha [90.0000]
_cell_angle_beta [108.1787]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Ca6AsN2Cl3]
_chemical_formula_sum '[Ca12 As2 N4 Cl6]'
_cell_volume [527.5997]
_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  8  0.2500  0.3142  0.8072  1.0
  Ca  Ca1  4  0.1925  0.5000  0.1934  1.0
  As  As2  2  0.0000  0.0000  0.0000  1.0
  N  N3  4  0.0000  0.3335  0.0000  1.0
  Cl  Cl4  4  0.0000  0.1673  0.5000  1.0
  Cl  Cl5  2  0.0000  0.5000  0.5000  1.0
]