data_[Sc4Be4Ga4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Sc  1.3600  1.6000  0.8850
  Be  1.5700  1.0500  0.5900
  Ga  1.8100  1.3000  0.7600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [5.6449]
_cell_length_b [4.1399]
_cell_length_c [7.8934]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [ScBeGa]
_chemical_formula_sum '[Sc4 Be4 Ga4]'
_cell_volume [184.4665]
_cell_formula_units_Z [4]
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  0.1734  0.7500  0.9179  1
  Be  Be1  4  0.1423  0.7500  0.5806  1
  Ga  Ga2  4  0.0225  0.7500  0.2834  1
]