data_[Ca12Ag4S2N2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  Ag  1.9300  1.6000  1.0867
  S  2.5800  1.0000  0.8800
  N  3.0400  0.6500  0.6300
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [7.1018]
_cell_length_b [7.3202]
_cell_length_c [12.3939]
_cell_angle_alpha [90.0000]
_cell_angle_beta [124.7879]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Ca6Ag2SN]
_chemical_formula_sum '[Ca12 Ag4 S2 N2]'
_cell_volume [529.1527]
_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  0.1601  0.5137  0.2331  1.0
  Ca  Ca1  4  0.2251  0.2231  0.0376  1.0
  Ca  Ca2  4  0.3168  0.6900  0.0381  1.0
  Ag  Ag3  4  0.2657  0.5508  0.7494  1.0
  S  S4  2  0.5000  0.0000  0.0000  1.0
  N  N5  2  0.0000  0.0000  0.5000  1.0
]