data_Be2Ni
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.73
_cell_length_b   4.73
_cell_length_c   3.06
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Be2Ni
_chemical_formula_sum   'Be4 Ni2'
_cell_volume   68.45
_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
  Be  Be0  1  0.42  0.42  0.0  1.0
  Be  Be1  1  0.31  0.31  0.0  1.0
  Be  Be2  1  0.79  0.94  0.53  1.0
  Be  Be3  1  0.94  0.79  0.53  1.0
  Ni  Ni4  1  0.0  0.0  0.0  1.0
  Ni  Ni5  1  0.36  0.36  0.53  1.0

data_Be2Ni
_symmetry_space_group_name_H-M   Cm
_cell_length_a   6.69
_cell_length_b   6.69
_cell_length_c   3.06
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Be2Ni
_chemical_formula_sum   'Be8 Ni4'
_cell_volume   136.91
_cell_formula_units_Z   4
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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  4  0.36  0.42  0.53  1.0
  Be  Be1  2  0.31  0.0  0.0  1.0
  Be  Be2  2  0.42  0.0  0.0  1.0
  Ni  Ni3  2  0.0  0.0  0.0  1.0
  Ni  Ni4  2  0.36  0.0  0.53  1.0

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