data_Be5Ni3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.49
_cell_length_b   4.49
_cell_length_c   3.65
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   109.36
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Be5Ni3
_chemical_formula_sum   'Be5 Ni3'
_cell_volume   69.4
_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  1  0.0  0.0  0.0  1.0
  Be  Be1  1  0.3  0.83  0.0  1.0
  Be  Be2  1  0.3  0.17  0.0  1.0
  Be  Be3  1  0.35  0.0  0.83  1.0
  Be  Be4  1  0.84  0.0  0.83  1.0
  Ni  Ni5  1  0.59  0.0  0.0  1.0
  Ni  Ni6  1  0.59  0.11  0.83  1.0
  Ni  Ni7  1  0.59  0.89  0.83  1.0

data_Be5Ni3
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.65
_cell_length_b   4.49
_cell_length_c   4.49
_cell_angle_alpha   109.36
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Be5Ni3
_chemical_formula_sum   'Be5 Ni3'
_cell_volume   69.4
_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  1  0.0  0.0  0.0  1.0
  Be  Be1  1  0.0  0.3  0.17  1.0
  Be  Be2  1  0.0  0.3  0.83  1.0
  Be  Be3  1  0.83  0.35  0.0  1.0
  Be  Be4  1  0.83  0.84  0.0  1.0
  Ni  Ni5  1  0.0  0.59  0.0  1.0
  Ni  Ni6  1  0.83  0.59  0.11  1.0
  Ni  Ni7  1  0.83  0.59  0.89  1.0

Be Be Be Be Be Ni Ni Ni
Be Be Be Be Be Ni Ni Ni 0 4 - o - 1 3 o + - 2 3 o o - 3 6 o o o 4 7 o - o 5 6 o o - 5 7 o - - 6 7 o - o 