data_[Ca12Mn8N16]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  Mn  1.5500  1.4000  0.6483
  N  3.0400  0.6500  0.6300
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [10.6506]
_cell_length_b [8.2692]
_cell_length_c [5.3329]
_cell_angle_alpha [90.0000]
_cell_angle_beta [92.6055]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Ca3(MnN2)2]
_chemical_formula_sum '[Ca12 Mn8 N16]'
_cell_volume [469.1976]
_cell_formula_units_Z [4]
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  0.1194  0.1342  0.5417  1.0
  Ca  Ca1  4  0.0000  0.4020  0.2500  1.0
  Mn  Mn2  8  0.2060  0.3742  0.9167  1.0
  N  N3  8  0.1211  0.1787  0.0248  1.0
  N  N4  8  0.1680  0.4355  0.5884  1.0
]