data_[Sc4Mn10Fe2B4]
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
  Fe  1.8300  1.4000  0.8525
  B  2.0400  0.8500  0.4100
]
_symmetry_space_group_name_H-M [P4/mbm]
_cell_length_a [8.8648]
_cell_length_b [8.8648]
_cell_length_c [3.0164]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [127]
_chemical_formula_structural [Sc2Mn5FeB2]
_chemical_formula_sum '[Sc4 Mn10 Fe2 B4]'
_cell_volume [237.0446]
_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  4  0.1729  0.3271  0.0000  1
  Mn  Mn1  8  0.0672  0.7883  0.5000  1
  Mn  Mn2  2  0.0000  0.5000  0.5000  1
  Fe  Fe3  2  0.0000  0.0000  0.0000  1
  B  B4  4  0.1210  0.6210  0.0000  1
]