data_[Mn20Cu2N16]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Mn  1.5500  1.4000  0.6483
  Cu  1.9000  1.3500  0.8200
  N  3.0400  0.6500  0.6300
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [14.7386]
_cell_length_b [4.0383]
_cell_length_c [6.5486]
_cell_angle_alpha [90.0000]
_cell_angle_beta [106.5453]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Mn10CuN8]
_chemical_formula_sum '[Mn20 Cu2 N16]'
_cell_volume [373.6285]
_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  4  0.0404  0.0000  0.2306  1.0
  Mn  Mn1  4  0.0958  0.5000  0.9619  1.0
  Mn  Mn2  4  0.1507  0.0000  0.7144  1.0
  Mn  Mn3  4  0.1755  0.5000  0.4315  1.0
  Mn  Mn4  4  0.2122  0.0000  0.1740  1.0
  Cu  Cu5  2  0.0000  0.5000  0.5000  1.0
  N  N6  4  0.0463  0.5000  0.2294  1.0
  N  N7  4  0.0958  0.0000  0.9540  1.0
  N  N8  4  0.1548  0.5000  0.7261  1.0
  N  N9  4  0.1763  0.0000  0.4305  1.0
]