data_[Ca12P2N4Cl6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  P  2.1900  1.0000  0.5500
  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 [6.6500]
_cell_length_b [11.5201]
_cell_length_c [7.0989]
_cell_angle_alpha [90.0000]
_cell_angle_beta [108.1715]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Ca6PN2Cl3]
_chemical_formula_sum '[Ca12 P2 N4 Cl6]'
_cell_volume [516.7106]
_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  0.2469  0.1829  0.1919  1.0
  Ca  Ca1  4  0.1982  0.5000  0.1924  1.0
  P  P2  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  0.1669  0.5000  1.0
  Cl  Cl5  2  0.0000  0.5000  0.5000  1.0
]