data_[Ca12Mn2N10]
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 [P6_3/mcm]
_cell_length_a [6.1859]
_cell_length_b [6.1859]
_cell_length_c [12.2531]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [193]
_chemical_formula_structural [Ca6MnN5]
_chemical_formula_sum '[Ca12 Mn2 N10]'
_cell_volume [406.0459]
_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  12  0.0000  0.3939  0.6186  1
  Mn  Mn1  2  0.0000  0.0000  0.2500  1
  N  N2  6  0.0000  0.2879  0.2500  1
  N  N3  4  0.3333  0.6667  0.5000  1
]