data_[Ca5Mn2N6]
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 [Pm]
_cell_length_a [6.3382]
_cell_length_b [4.9548]
_cell_length_c [6.8694]
_cell_angle_alpha [90.0000]
_cell_angle_beta [103.9738]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [6]
_chemical_formula_structural [Ca5(MnN3)2]
_chemical_formula_sum '[Ca5 Mn2 N6]'
_cell_volume [209.3477]
_cell_formula_units_Z [1]
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  1  0.2685  0.5000  0.1017  1.0
  Ca  Ca1  1  0.3836  0.5000  0.6022  1.0
  Ca  Ca2  1  0.5980  0.0000  0.3831  1.0
  Ca  Ca3  1  0.7059  0.0000  0.9262  1.0
  Ca  Ca4  1  0.8992  0.5000  0.6497  1.0
  Mn  Mn5  1  0.2121  0.0000  0.7896  1.0
  Mn  Mn6  1  0.7914  0.5000  0.2030  1.0
  N  N7  1  0.0461  0.5000  0.3394  1.0
  N  N8  1  0.3347  0.0000  0.0371  1.0
  N  N9  1  0.3996  0.0000  0.6421  1.0
  N  N10  1  0.6005  0.5000  0.3576  1.0
  N  N11  1  0.7283  0.5000  0.9465  1.0
  N  N12  1  0.9364  0.0000  0.6933  1.0
]