data_[Sc18Mn6Se36]
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
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [R-3]
_cell_length_a [11.0919]
_cell_length_b [11.0919]
_cell_length_c [13.5603]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [148]
_chemical_formula_structural [Sc3MnSe6]
_chemical_formula_sum '[Sc18 Mn6 Se36]'
_cell_volume [1444.8036]
_cell_formula_units_Z [6]
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  18  0.0586  0.4506  0.3725  1.0
  Mn  Mn1  3  -0.0000  0.0000  0.5000  1.0
  Mn  Mn2  3  0.0000  0.0000  0.0000  1.0
  Se  Se3  18  0.0114  0.2083  0.8965  1.0
  Se  Se4  18  0.0357  0.1896  0.3809  1.0
]