data_TaGaB2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.14
_cell_length_b   3.14
_cell_length_c   6.16
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   121.4
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TaGaB2
_chemical_formula_sum   'Ta1 Ga1 B2'
_cell_volume   51.7
_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  0.53  0.0  0.18  1.0
  Ga  Ga2  1  0.0  0.0  0.45  1.0
  B  B0  1  0.0  0.0  0.68  1.0
  B  B1  1  0.53  0.0  0.08  1.0

data_TaGaB2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   3.14
_cell_length_b   5.36
_cell_length_c   6.16
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   TaGaB2
_chemical_formula_sum   'Ta2 Ga2 B4'
_cell_volume   103.44
_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  0.47  0.0  0.82  1.0
  Ga  Ga1  2  0.0  0.0  0.55  1.0
  B  B2  2  0.0  0.0  0.32  1.0
  B  B3  2  0.47  0.0  0.92  1.0

Ta Ga B B
Ta Ga B B 0 3 o o o 1 2 o o o 