data_TaBe2Au
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.85
_cell_length_b   4.85
_cell_length_c   4.4
_cell_angle_alpha   107.74
_cell_angle_beta   107.74
_cell_angle_gamma   32.84
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TaBe2Au
_chemical_formula_sum   'Ta1 Be2 Au1'
_cell_volume   53.23
_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  0.04  0.0  0.29  1.0
  Be  Be1  1  0.04  0.0  0.05  1.0
  Be  Be2  1  0.57  0.0  0.1  1.0
  Au  Au0  1  0.51  0.0  0.82  1.0

data_TaBe2Au
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.74
_cell_length_b   4.4
_cell_length_c   4.85
_cell_angle_alpha   107.74
_cell_angle_beta   106.42
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TaBe2Au
_chemical_formula_sum   'Ta1 Be2 Au1'
_cell_volume   53.23
_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  0.29  0.04  1.0
  Be  Be1  1  0.0  0.05  0.04  1.0
  Be  Be2  1  0.0  0.1  0.57  1.0
  Au  Au3  1  0.0  0.82  0.51  1.0

Ta Be Be Au
Ta Be Be Au 0 1 o o o 2 3 o o - 