data_[Be4Cu3Ni1]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Be  1.5700  1.0500  0.5900
  Cu  1.9000  1.3500  0.8200
  Ni  1.9100  1.3500  0.7400
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [2.6973]
_cell_length_b [2.6973]
_cell_length_c [10.5203]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [Be4Cu3Ni]
_chemical_formula_sum '[Be4 Cu3 Ni1]'
_cell_volume [76.5400]
_cell_formula_units_Z [1]
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
[
  Be  Be0  2  0.0000  0.0000  0.1173  1
  Be  Be1  2  0.0000  0.0000  0.3773  1
  Cu  Cu2  2  0.5000  0.5000  0.2463  1
  Cu  Cu3  1  0.5000  0.5000  0.5000  1
  Ni  Ni4  1  0.5000  0.5000  0.0000  1
]