data_TaBe2Ni
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.26
_cell_length_b   4.26
_cell_length_c   4.37
_cell_angle_alpha   105.23
_cell_angle_beta   105.23
_cell_angle_gamma   37.27
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TaBe2Ni
_chemical_formula_sum   'Ta1 Be2 Ni1'
_cell_volume   46.27
_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
  Ta  Ta3  1  0.75  0.0  0.08  1.0
  Be  Be0  1  0.77  0.0  0.9  1.0
  Be  Be1  1  0.11  0.0  0.22  1.0
  Ni  Ni2  1  0.54  0.0  0.31  1.0

data_TaBe2Ni
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.73
_cell_length_b   4.26
_cell_length_c   4.37
_cell_angle_alpha   105.23
_cell_angle_beta   90.0
_cell_angle_gamma   108.64
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TaBe2Ni
_chemical_formula_sum   'Ta1 Be2 Ni1'
_cell_volume   46.27
_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
  Ta  Ta0  1  0.0  0.25  0.92  1.0
  Be  Be1  1  0.0  0.23  0.1  1.0
  Be  Be2  1  0.0  0.89  0.78  1.0
  Ni  Ni3  1  0.0  0.46  0.69  1.0

Ta Be Be Ni