data_BeFe2Ni
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.05
_cell_length_b   8.05
_cell_length_c   8.05
_cell_angle_alpha   17.54
_cell_angle_beta   17.54
_cell_angle_gamma   17.54
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BeFe2Ni
_chemical_formula_sum   'Be1 Fe2 Ni1'
_cell_volume   41.4
_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
  Fe  Fe1  1  0.0  0.0  0.04  1.0
  Fe  Fe2  1  0.0  0.0  0.74  1.0
  Ni  Ni3  1  0.0  0.0  0.89  1.0

data_BeFe2Ni
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.25
_cell_length_b   2.46
_cell_length_c   8.05
_cell_angle_alpha   90.0
_cell_angle_beta   100.14
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   BeFe2Ni
_chemical_formula_sum   'Be2 Fe4 Ni2'
_cell_volume   82.8
_cell_formula_units_Z   2
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  2  0.0  0.0  0.0  1.0
  Fe  Fe1  2  0.0  0.0  0.26  1.0
  Fe  Fe2  2  0.0  0.0  0.96  1.0
  Ni  Ni3  2  0.0  0.0  0.11  1.0

Be Fe Fe Ni
Be Fe Fe Ni 0 1 o o o 0 3 o o - 2 3 o o o 