data_[Sc8Mn16Cu12N12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Sc  1.3600  1.6000  0.8850
  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/c]
_cell_length_a [8.7532]
_cell_length_b [5.0359]
_cell_length_c [12.9360]
_cell_angle_alpha [90.0000]
_cell_angle_beta [102.7677]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Sc2Mn4(CuN)3]
_chemical_formula_sum '[Sc8 Mn16 Cu12 N12]'
_cell_volume [556.1277]
_cell_formula_units_Z [4]
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
[
  Sc  Sc0  8  0.0452  0.4178  0.3893  1
  Mn  Mn1  8  0.1112  0.0858  0.5810  1
  Mn  Mn2  8  0.2236  0.0817  0.9191  1
  Cu  Cu3  8  0.2422  0.3426  0.7507  1
  Cu  Cu4  4  0.0000  0.0692  0.7500  1
  N  N5  8  0.0841  0.2475  1.0000  1
  N  N6  4  0.2500  0.2500  0.5000  1
]