data_[Ca8N2Cl10]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  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 [17.0474]
_cell_length_b [3.8837]
_cell_length_c [7.7240]
_cell_angle_alpha [90.0000]
_cell_angle_beta [104.5348]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Ca4NCl5]
_chemical_formula_sum '[Ca8 N2 Cl10]'
_cell_volume [495.0178]
_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  0.0007  0.0000  0.7798  1.0
  Ca  Ca1  4  0.1487  0.5000  0.0902  1.0
  N  N2  2  0.0000  0.5000  0.0000  1.0
  Cl  Cl3  4  0.1638  0.0000  0.3369  1.0
  Cl  Cl4  4  0.1693  0.0000  0.8500  1.0
  Cl  Cl5  2  0.0000  0.5000  0.5000  1.0
]