data_Ti16Ga7Fe6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.59
_cell_length_b   8.59
_cell_length_c   8.59
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ti16Ga7Fe6
_chemical_formula_sum   'Ti16 Ga7 Fe6'
_cell_volume   447.95
_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  Ti13  1  0.57  0.51  0.51  1.0
  Ti  Ti14  1  0.57  0.57  0.57  1.0
  Ti  Ti15  1  0.51  0.57  0.51  1.0
  Ti  Ti16  1  0.51  0.51  0.57  1.0
  Ti  Ti17  1  0.58  0.58  0.58  1.0
  Ti  Ti18  1  0.58  0.64  0.64  1.0
  Ti  Ti19  1  0.64  0.58  0.64  1.0
  Ti  Ti20  1  0.64  0.64  0.58  1.0
  Ti  Ti21  1  0.65  0.5  0.5  1.0
  Ti  Ti22  1  0.65  0.65  0.65  1.0
  Ti  Ti23  1  0.5  0.65  0.5  1.0
  Ti  Ti24  1  0.5  0.5  0.65  1.0
  Ti  Ti25  1  0.5  0.5  0.5  1.0
  Ti  Ti26  1  0.5  0.65  0.65  1.0
  Ti  Ti27  1  0.65  0.5  0.65  1.0
  Ti  Ti28  1  0.65  0.65  0.5  1.0
  Ga  Ga6  1  0.0  0.0  0.0  1.0
  Ga  Ga7  1  0.04  0.07  0.04  1.0
  Ga  Ga8  1  0.04  0.0  0.04  1.0
  Ga  Ga9  1  0.04  0.04  0.07  1.0
  Ga  Ga10  1  0.04  0.04  0.0  1.0
  Ga  Ga11  1  0.0  0.04  0.04  1.0
  Ga  Ga12  1  0.07  0.04  0.04  1.0
  Fe  Fe0  1  0.07  0.19  0.07  1.0
  Fe  Fe1  1  0.07  0.95  0.07  1.0
  Fe  Fe2  1  0.07  0.07  0.19  1.0
  Fe  Fe3  1  0.07  0.07  0.95  1.0
  Fe  Fe4  1  0.95  0.07  0.07  1.0
  Fe  Fe5  1  0.19  0.07  0.07  1.0

data_Ti16Ga7Fe6
_symmetry_space_group_name_H-M   R3m
_cell_length_a   8.59
_cell_length_b   8.59
_cell_length_c   21.04
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   Ti16Ga7Fe6
_chemical_formula_sum   'Ti48 Ga21 Fe18'
_cell_volume   1343.84
_cell_formula_units_Z   3
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-y, x-y, z'
  3  '-x+y, -x, z'
  4  '-y, -x, z'
  5  '-x+y, y, z'
  6  'x, x-y, z'
  7  'x+1/3, y+2/3, z+2/3'
  8  '-y+1/3, x-y+2/3, z+2/3'
  9  '-x+y+1/3, -x+2/3, z+2/3'
  10  '-y+1/3, -x+2/3, z+2/3'
  11  '-x+y+1/3, y+2/3, z+2/3'
  12  'x+1/3, x-y+2/3, z+2/3'
  13  'x+2/3, y+1/3, z+1/3'
  14  '-y+2/3, x-y+1/3, z+1/3'
  15  '-x+y+2/3, -x+1/3, z+1/3'
  16  '-y+2/3, -x+1/3, z+1/3'
  17  '-x+y+2/3, y+1/3, z+1/3'
  18  'x+2/3, x-y+1/3, z+1/3'
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  9  0.02  0.04  0.47  1.0
  Ti  Ti1  9  0.04  0.02  0.38  1.0
  Ti  Ti2  9  0.05  0.1  0.45  1.0
  Ti  Ti3  9  0.1  0.05  0.4  1.0
  Ti  Ti4  3  0.0  0.0  0.35  1.0
  Ti  Ti5  3  0.0  0.0  0.42  1.0
  Ti  Ti6  3  0.0  0.0  0.43  1.0
  Ti  Ti7  3  0.0  0.0  0.5  1.0
  Ga  Ga8  9  0.01  0.02  0.95  1.0
  Ga  Ga9  9  0.02  0.01  0.98  1.0
  Ga  Ga10  3  0.0  0.0  0.0  1.0
  Fe  Fe11  9  0.04  0.08  0.89  1.0
  Fe  Fe12  9  0.08  0.04  0.97  1.0

Ti Ti Ti Ti Ti Ti Ti Ti Ti Ti Ti Ti Ti Ti Ti Ti Ga Ga Ga Ga Ga Ga Ga Fe Fe Fe Fe Fe Fe
Ti Ti Ti Ti Ti Ti Ti Ti Ti Ti Ti Ti Ti Ti Ti Ti Ga Ga Ga Ga Ga Ga Ga Fe Fe Fe Fe Fe Fe 0 3 o o o 0 2 o o o 0 8 o o o 0 12 o o o 1 4 o o o 2 3 o o o 2 10 o o o 2 12 o o o 3 11 o o o 3 12 o o o 5 13 o o o 5 6 o o o 5 7 o o o 5 9 o o o 6 14 o o o 6 7 o o o 6 9 o o o 7 15 o o o 7 9 o o o 16 20 o o o 16 18 o o o 16 21 o o o 17 19 o o o 17 22 o o o 18 21 o o o 18 20 o o o 18 24 o - o 19 22 o o o 20 21 o o o 20 26 o o - 21 27 - o o 23 25 o o o 23 28 o o o 25 28 o o o 