data_TiBeAu2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.91
_cell_length_b   3.02
_cell_length_c   6.86
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiBeAu2
_chemical_formula_sum   'Ti1 Be1 Au2'
_cell_volume   60.33
_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  0.43  1.0
  Be  Be2  1  0.0  0.0  0.0  1.0
  Au  Au0  1  0.45  0.51  0.4  1.0
  Au  Au1  1  0.45  0.51  0.47  1.0

data_TiBeAu2
_symmetry_space_group_name_H-M   Pm
_cell_length_a   2.91
_cell_length_b   3.02
_cell_length_c   6.86
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   6
_chemical_formula_structural   TiBeAu2
_chemical_formula_sum   'Ti1 Be1 Au2'
_cell_volume   60.33
_cell_formula_units_Z   1
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '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  0.0  0.0  0.43  1.0
  Be  Be1  1  0.0  0.0  0.0  1.0
  Au  Au2  1  0.45  0.5  0.4  1.0
  Au  Au3  1  0.45  0.5  0.47  1.0

Ti Be Au Au