data_[Sr16Mn6N16]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Sr  0.9500  2.0000  1.3200
  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 [18.8299]
_cell_length_b [5.3333]
_cell_length_c [7.5444]
_cell_angle_alpha [90.0000]
_cell_angle_beta [106.4690]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Sr8Mn3N8]
_chemical_formula_sum '[Sr16 Mn6 N16]'
_cell_volume [726.5726]
_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
[
  Sr  Sr0  4  0.0287  0.0000  0.2661  1.0
  Sr  Sr1  4  0.0998  0.5000  0.9531  1.0
  Sr  Sr2  4  0.1680  0.5000  0.4717  1.0
  Sr  Sr3  4  0.2000  0.0000  0.8042  1.0
  Mn  Mn4  4  0.1857  0.0000  0.2033  1.0
  Mn  Mn5  2  0.0000  0.5000  0.5000  1.0
  N  N6  4  0.0246  0.5000  0.2951  1.0
  N  N7  4  0.1052  0.0000  0.0121  1.0
  N  N8  4  0.1775  0.0000  0.4265  1.0
  N  N9  4  0.2261  0.5000  0.8319  1.0
]