data_[Sc2Be4Ni2]
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
  Ni  1.9100  1.3500  0.7400
]
_symmetry_space_group_name_H-M [Imm2]
_cell_length_a [3.9686]
_cell_length_b [4.2369]
_cell_length_c [5.8631]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [44]
_chemical_formula_structural [ScBe2Ni]
_chemical_formula_sum '[Sc2 Be4 Ni2]'
_cell_volume [98.5863]
_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  0.5000  0.2503  1
  Be  Be1  2  0.0000  0.0000  0.0256  1
  Be  Be2  2  0.0000  0.5000  0.7482  1
  Ni  Ni3  2  0.0000  0.0000  0.4759  1
]