data_[Ca12Ge4S2N2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  Ge  2.0100  1.2500  0.7700
  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 [6.9851]
_cell_length_b [7.1897]
_cell_length_c [12.2312]
_cell_angle_alpha [90.0000]
_cell_angle_beta [124.8529]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Ca6Ge2SN]
_chemical_formula_sum '[Ca12 Ge4 S2 N2]'
_cell_volume [504.0776]
_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  0.1543  0.5224  0.2336  1.0
  Ca  Ca1  4  0.2245  0.2179  0.0411  1.0
  Ca  Ca2  4  0.3244  0.6861  0.0413  1.0
  Ge  Ge3  4  0.2626  0.5514  0.7493  1.0
  S  S4  2  0.5000  0.0000  0.0000  1.0
  N  N5  2  0.0000  0.0000  0.5000  1.0
]