data_[Ca18Mn4N16]
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/m]
_cell_length_a [18.4161]
_cell_length_b [4.9233]
_cell_length_c [7.8735]
_cell_angle_alpha [90.0000]
_cell_angle_beta [111.3811]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Ca9(MnN4)2]
_chemical_formula_sum '[Ca18 Mn4 N16]'
_cell_volume [664.7486]
_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  0.0369  0.0000  0.2327  1.0
  Ca  Ca1  4  0.0887  0.5000  0.9841  1.0
  Ca  Ca2  4  0.1728  0.5000  0.4442  1.0
  Ca  Ca3  4  0.1930  0.0000  0.8158  1.0
  Ca  Ca4  2  0.0000  0.5000  0.5000  1.0
  Mn  Mn5  4  0.1947  0.0000  0.1998  1.0
  N  N6  4  0.0359  0.5000  0.2482  1.0
  N  N7  4  0.1099  0.0000  1.0000  1.0
  N  N8  4  0.1817  0.0000  0.4041  1.0
  N  N9  4  0.2119  0.5000  0.8074  1.0
]