data_[Sc4Be2Ni2]
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 [Amm2]
_cell_length_a [4.0079]
_cell_length_b [3.4045]
_cell_length_c [9.7012]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [38]
_chemical_formula_structural [Sc2BeNi]
_chemical_formula_sum '[Sc4 Be2 Ni2]'
_cell_volume [132.3725]
_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  0.9823  1.0
  Sc  Sc1  2  0.5000  0.0000  0.2672  1.0
  Be  Be2  2  0.0000  0.0000  0.6901  1.0
  Ni  Ni3  2  0.5000  0.0000  0.5643  1.0
]