data_BeFeNi2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.16
_cell_length_b   4.16
_cell_length_c   4.16
_cell_angle_alpha   129.46
_cell_angle_beta   129.46
_cell_angle_gamma   74.28
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BeFeNi2
_chemical_formula_sum   'Be1 Fe1 Ni2'
_cell_volume   41.74
_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  0.31  1.0
  Ni  Ni2  1  0.0  0.77  0.66  1.0
  Ni  Ni3  1  0.77  0.0  0.66  1.0

data_BeFeNi2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.02
_cell_length_b   5.02
_cell_length_c   4.16
_cell_angle_alpha   90.0
_cell_angle_beta   127.14
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   BeFeNi2
_chemical_formula_sum   'Be2 Fe2 Ni4'
_cell_volume   83.48
_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  0.19  0.5  0.69  1.0
  Ni  Ni2  4  0.23  0.11  0.12  1.0

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