data_TaGa2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.75
_cell_length_b   6.75
_cell_length_c   6.75
_cell_angle_alpha   155.86
_cell_angle_beta   155.86
_cell_angle_gamma   34.39
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TaGa2
_chemical_formula_sum   'Ta1 Ga2'
_cell_volume   51.4
_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  Ta2  1  0.0  0.0  0.0  1.0
  Ga  Ga0  1  0.0  0.0  0.53  1.0
  Ga  Ga1  1  0.0  0.0  0.37  1.0

data_TaGa2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   3.99
_cell_length_b   3.99
_cell_length_c   6.75
_cell_angle_alpha   90.0
_cell_angle_beta   107.2
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   TaGa2
_chemical_formula_sum   'Ta2 Ga4'
_cell_volume   102.81
_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  0.0  1.0
  Ga  Ga1  2  0.03  0.5  0.53  1.0
  Ga  Ga2  2  0.37  0.0  0.37  1.0

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