data_[Sc3Mn3Cr6Se18]
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
  Cr  1.6600  1.4000  0.9400
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [R3]
_cell_length_a [6.4836]
_cell_length_b [6.4836]
_cell_length_c [17.5913]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [146]
_chemical_formula_structural [ScMn(CrSe3)2]
_chemical_formula_sum '[Sc3 Mn3 Cr6 Se18]'
_cell_volume [640.4079]
_cell_formula_units_Z [3]
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  3  0.0000  0.0000  0.1770  1.0
  Mn  Mn1  3  0.0000  0.0000  0.6760  1.0
  Cr  Cr2  3  0.0000  0.0000  0.4908  1.0
  Cr  Cr3  3  0.0000  0.0000  0.9940  1.0
  Se  Se4  9  0.0038  0.3241  0.0813  1.0
  Se  Se5  9  0.0154  0.6483  0.2519  1.0
]