data_[Ca8Mn4N12]
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 [Cmc2_1]
_cell_length_a [11.0722]
_cell_length_b [6.2627]
_cell_length_c [5.1678]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [Ca2MnN3]
_chemical_formula_sum '[Ca8 Mn4 N12]'
_cell_volume [358.3437]
_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  0.1564  0.3111  0.5158  1.0
  Mn  Mn1  4  0.0000  0.1682  0.0468  1.0
  N  N2  8  0.1371  0.3089  0.0005  1.0
  N  N3  4  0.0000  0.0827  0.3786  1.0
]