data_TaCrGa2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.79
_cell_length_b   4.36
_cell_length_c   5.01
_cell_angle_alpha   90.0
_cell_angle_beta   97.65
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TaCrGa2
_chemical_formula_sum   'Ta1 Cr1 Ga2'
_cell_volume   60.38
_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  0.91  0.18  0.45  1.0
  Cr  Cr0  1  0.24  0.0  0.8  1.0
  Ga  Ga1  1  0.91  0.18  0.86  1.0
  Ga  Ga2  1  0.24  0.0  0.31  1.0

data_TaCrGa2
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.79
_cell_length_b   4.36
_cell_length_c   5.01
_cell_angle_alpha   90.0
_cell_angle_beta   97.65
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TaCrGa2
_chemical_formula_sum   'Ta1 Cr1 Ga2'
_cell_volume   60.38
_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  0.91  0.18  0.45  1.0
  Cr  Cr1  1  0.24  0.0  0.8  1.0
  Ga  Ga2  1  0.24  0.0  0.31  1.0
  Ga  Ga3  1  0.91  0.18  0.86  1.0

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