data_[Mn2Si4N2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Mn  1.5500  1.4000  0.6483
  Si  1.9000  1.1000  0.5400
  N  3.0400  0.6500  0.6300
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [8.8837]
_cell_length_b [2.7264]
_cell_length_c [3.8198]
_cell_angle_alpha [90.0000]
_cell_angle_beta [104.2781]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [MnSi2N]
_chemical_formula_sum '[Mn2 Si4 N2]'
_cell_volume [89.6614]
_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
[
  Mn  Mn0  2  0.2936  0.5000  0.1696  1
  Si  Si1  2  0.0033  0.5000  0.9186  1
  Si  Si2  2  0.1943  0.0000  0.5935  1
  N  N3  2  0.4900  0.5000  0.5968  1
]