data_[Ca16Mn6N16]
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 [17.8128]
_cell_length_b [5.0010]
_cell_length_c [7.1499]
_cell_angle_alpha [90.0000]
_cell_angle_beta [105.9720]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Ca8Mn3N8]
_chemical_formula_sum '[Ca16 Mn6 N16]'
_cell_volume [612.3343]
_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  0.0279  0.0000  0.2600  1.0
  Ca  Ca1  4  0.0979  0.5000  0.9576  1.0
  Ca  Ca2  4  0.1672  0.5000  0.4729  1.0
  Ca  Ca3  4  0.1989  0.0000  0.8048  1.0
  Mn  Mn4  4  0.1867  0.0000  0.2054  1.0
  Mn  Mn5  2  0.0000  0.5000  0.5000  1.0
  N  N6  4  0.0264  0.5000  0.2841  1.0
  N  N7  4  0.1021  0.0000  0.0028  1.0
  N  N8  4  0.1762  0.0000  0.4391  1.0
  N  N9  4  0.2195  0.5000  0.8289  1.0
]