data_TiBeNi2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.25
_cell_length_b   4.25
_cell_length_c   4.25
_cell_angle_alpha   130.08
_cell_angle_beta   127.23
_cell_angle_gamma   75.58
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiBeNi2
_chemical_formula_sum   'Ti1 Be1 Ni2'
_cell_volume   45.34
_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
  Ti  Ti3  1  0.0  0.0  0.35  1.0
  Be  Be0  1  0.0  0.0  0.0  1.0
  Ni  Ni1  1  0.79  0.0  0.63  1.0
  Ni  Ni2  1  0.0  0.89  0.72  1.0

data_TiBeNi2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.58
_cell_length_b   3.77
_cell_length_c   4.25
_cell_angle_alpha   116.38
_cell_angle_beta   114.96
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiBeNi2
_chemical_formula_sum   'Ti1 Be1 Ni2'
_cell_volume   45.34
_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
  Ti  Ti0  1  0.65  0.65  0.65  1.0
  Be  Be1  1  0.0  0.0  0.0  1.0
  Ni  Ni2  1  0.16  0.37  0.16  1.0
  Ni  Ni3  1  0.28  0.17  0.17  1.0

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