data_TaBeAu2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.68
_cell_length_b   4.68
_cell_length_c   4.68
_cell_angle_alpha   126.14
_cell_angle_beta   126.14
_cell_angle_gamma   79.65
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TaBeAu2
_chemical_formula_sum   'Ta1 Be1 Au2'
_cell_volume   64.53
_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  0.0  0.0  0.59  1.0
  Be  Be2  1  0.0  0.0  0.0  1.0
  Au  Au0  1  0.0  0.12  0.8  1.0
  Au  Au1  1  0.12  0.0  0.8  1.0

data_TaBeAu2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.99
_cell_length_b   5.99
_cell_length_c   4.68
_cell_angle_alpha   90.0
_cell_angle_beta   129.83
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   TaBeAu2
_chemical_formula_sum   'Ta2 Be2 Au4'
_cell_volume   129.06
_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
  Ta  Ta0  2  0.0  0.0  0.59  1.0
  Be  Be1  2  0.0  0.0  0.0  1.0
  Au  Au2  4  0.44  0.44  0.68  1.0

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