data_BeNb2Ni
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.75
_cell_length_b   3.69
_cell_length_c   5.46
_cell_angle_alpha   90.0
_cell_angle_beta   93.08
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BeNb2Ni
_chemical_formula_sum   'Be1 Nb2 Ni1'
_cell_volume   55.42
_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
  Nb  Nb1  1  0.27  0.85  0.34  1.0
  Nb  Nb2  1  0.19  0.85  0.12  1.0
  Ni  Ni3  1  0.85  0.0  0.73  1.0

data_BeNb2Ni
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.75
_cell_length_b   3.69
_cell_length_c   5.46
_cell_angle_alpha   90.0
_cell_angle_beta   93.08
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BeNb2Ni
_chemical_formula_sum   'Be1 Nb2 Ni1'
_cell_volume   55.42
_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
  Nb  Nb1  1  0.19  0.85  0.12  1.0
  Nb  Nb2  1  0.27  0.85  0.34  1.0
  Ni  Ni3  1  0.85  0.0  0.73  1.0

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