data_Ti6Ga16P7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.95
_cell_length_b   8.95
_cell_length_c   8.95
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ti6Ga16P7
_chemical_formula_sum   'Ti6 Ga16 P7'
_cell_volume   506.09
_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  Ti23  1  0.33  0.33  0.19  1.0
  Ti  Ti24  1  0.33  0.33  0.46  1.0
  Ti  Ti25  1  0.33  0.46  0.33  1.0
  Ti  Ti26  1  0.33  0.19  0.33  1.0
  Ti  Ti27  1  0.19  0.33  0.33  1.0
  Ti  Ti28  1  0.46  0.33  0.33  1.0
  Ga  Ga0  1  0.84  0.14  0.84  1.0
  Ga  Ga1  1  0.84  0.84  0.14  1.0
  Ga  Ga2  1  0.14  0.14  0.14  1.0
  Ga  Ga3  1  0.14  0.84  0.84  1.0
  Ga  Ga4  1  0.81  0.81  0.51  1.0
  Ga  Ga5  1  0.81  0.51  0.81  1.0
  Ga  Ga6  1  0.51  0.51  0.51  1.0
  Ga  Ga7  1  0.51  0.81  0.81  1.0
  Ga  Ga8  1  0.37  0.28  0.37  1.0
  Ga  Ga9  1  0.37  0.37  0.28  1.0
  Ga  Ga10  1  0.28  0.28  0.28  1.0
  Ga  Ga11  1  0.28  0.37  0.37  1.0
  Ga  Ga12  1  0.28  0.28  0.37  1.0
  Ga  Ga13  1  0.28  0.37  0.28  1.0
  Ga  Ga14  1  0.37  0.37  0.37  1.0
  Ga  Ga15  1  0.37  0.28  0.28  1.0
  P  P16  1  0.0  0.0  0.0  1.0
  P  P17  1  0.16  0.16  0.33  1.0
  P  P18  1  0.16  0.16  0.0  1.0
  P  P19  1  0.16  0.0  0.16  1.0
  P  P20  1  0.16  0.33  0.16  1.0
  P  P21  1  0.33  0.16  0.16  1.0
  P  P22  1  0.0  0.16  0.16  1.0

data_Ti6Ga16P7
_symmetry_space_group_name_H-M   R3m
_cell_length_a   8.95
_cell_length_b   8.95
_cell_length_c   21.91
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   Ti6Ga16P7
_chemical_formula_sum   'Ti18 Ga48 P21'
_cell_volume   1518.27
_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  0.04  0.09  0.63  1.0
  Ti  Ti1  9  0.09  0.04  0.72  1.0
  Ga  Ga2  9  0.03  0.06  0.69  1.0
  Ga  Ga3  9  0.06  0.03  0.66  1.0
  Ga  Ga4  9  0.1  0.2  0.06  1.0
  Ga  Ga5  9  0.2  0.1  0.29  1.0
  Ga  Ga6  3  0.0  0.0  0.49  1.0
  Ga  Ga7  3  0.0  0.0  0.63  1.0
  Ga  Ga8  3  0.0  0.0  0.72  1.0
  Ga  Ga9  3  0.0  0.0  0.86  1.0
  P  P10  9  0.05  0.11  0.78  1.0
  P  P11  9  0.11  0.05  0.89  1.0
  P  P12  3  0.0  0.0  0.0  1.0

Ti Ti Ti Ti Ti Ti Ga Ga Ga Ga Ga Ga Ga Ga Ga Ga Ga Ga Ga Ga Ga Ga P P P P P P P