data_[Sc18Mn18Be18]
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
  Be  1.5700  1.0500  0.5900
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [4.8995]
_cell_length_b [4.8995]
_cell_length_c [35.8431]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [ScMnBe]
_chemical_formula_sum '[Sc18 Mn18 Be18]'
_cell_volume [745.1437]
_cell_formula_units_Z [18]
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  6  0.0000  0.0000  0.0428  1.0
  Sc  Sc1  6  0.0000  0.0000  0.1785  1.0
  Sc  Sc2  6  0.0000  0.0000  0.2634  1.0
  Mn  Mn3  9  0.0000  0.5000  0.0000  1.0
  Mn  Mn4  6  0.0000  0.0000  0.3896  1.0
  Mn  Mn5  3  -0.0000  -0.0000  0.5000  1.0
  Be  Be6  18  0.0152  0.5076  0.2218  1.0
]