data_[Sc2Ta4Be2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Sc  1.3600  1.6000  0.8850
  Ta  1.5000  1.4500  0.8200
  Be  1.5700  1.0500  0.5900
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [10.3294]
_cell_length_b [2.9271]
_cell_length_c [4.8498]
_cell_angle_alpha [90.0000]
_cell_angle_beta [108.9073]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [ScTa2Be]
_chemical_formula_sum '[Sc2 Ta4 Be2]'
_cell_volume [138.7215]
_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  0.5000  1
  Ta  Ta1  4  0.2228  0.0000  0.2249  1
  Be  Be2  2  0.0000  0.5000  0.0000  1
]