data_[La2Be4Ni2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  La  1.1000  1.9500  1.1720
  Be  1.5700  1.0500  0.5900
  Ni  1.9100  1.3500  0.7400
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [6.5632]
_cell_length_b [3.8581]
_cell_length_c [5.2495]
_cell_angle_alpha [90.0000]
_cell_angle_beta [106.3551]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [LaBe2Ni]
_chemical_formula_sum '[La2 Be4 Ni2]'
_cell_volume [127.5464]
_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
[
  La  La0  2  0.0245  0.5000  0.5024  1.0
  Be  Be1  2  0.3098  0.0000  0.9478  1.0
  Be  Be2  2  0.4934  0.5000  0.9998  1.0
  Ni  Ni3  2  0.1722  0.5000  0.0501  1.0
]