data_TaBeGa2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.03
_cell_length_b   5.03
_cell_length_c   5.03
_cell_angle_alpha   136.88
_cell_angle_beta   136.88
_cell_angle_gamma   62.62
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TaBeGa2
_chemical_formula_sum   'Ta1 Be1 Ga2'
_cell_volume   58.63
_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  0.85  0.15  1.0
  Be  Be0  1  0.0  0.0  0.0  1.0
  Ga  Ga1  1  0.85  0.0  0.15  1.0
  Ga  Ga2  1  0.0  0.0  0.3  1.0

data_TaBeGa2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.69
_cell_length_b   3.69
_cell_length_c   5.03
_cell_angle_alpha   111.56
_cell_angle_beta   111.56
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TaBeGa2
_chemical_formula_sum   'Ta1 Be1 Ga2'
_cell_volume   58.63
_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  0.7  0.85  0.7  1.0
  Be  Be1  1  0.0  0.0  0.0  1.0
  Ga  Ga2  1  0.7  0.0  0.7  1.0
  Ga  Ga3  1  0.85  0.0  0.7  1.0

Ta Be Ga Ga
Ta Be Ga Ga 0 3 o + o 0 1 o + o 1 2 - o o 1 3 o o o 2 3 + o o 