data_[Sc2Mn4B12]
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
  B  2.0400  0.8500  0.4100
]
_symmetry_space_group_name_H-M [Immm]
_cell_length_a [3.0294]
_cell_length_b [6.1648]
_cell_length_c [8.3128]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [71]
_chemical_formula_structural [Sc(MnB3)2]
_chemical_formula_sum '[Sc2 Mn4 B12]'
_cell_volume [155.2501]
_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
[
  Sc  Sc0  2  0.0000  0.0000  0.0000  1.0
  Mn  Mn1  4  0.0000  0.5000  0.1527  1.0
  B  B2  8  0.0000  0.2440  0.3063  1.0
  B  B3  4  0.0000  0.1492  0.5000  1.0
]