data_Ti16Co7Si6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.45
_cell_length_b   8.45
_cell_length_c   8.45
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ti16Co7Si6
_chemical_formula_sum   'Ti16 Co7 Si6'
_cell_volume   426.32
_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  0.67  0.3  0.3  1.0
  Ti  Ti14  1  0.3  0.67  0.3  1.0
  Ti  Ti15  1  0.3  0.3  0.67  1.0
  Ti  Ti16  1  0.67  0.67  0.67  1.0
  Ti  Ti17  1  0.65  0.27  0.65  1.0
  Ti  Ti18  1  0.27  0.65  0.65  1.0
  Ti  Ti19  1  0.65  0.65  0.27  1.0
  Ti  Ti20  1  0.27  0.27  0.27  1.0
  Ti  Ti21  1  0.55  0.4  0.4  1.0
  Ti  Ti22  1  0.4  0.55  0.4  1.0
  Ti  Ti23  1  0.4  0.4  0.55  1.0
  Ti  Ti24  1  0.55  0.55  0.55  1.0
  Ti  Ti25  1  0.55  0.4  0.55  1.0
  Ti  Ti26  1  0.4  0.55  0.55  1.0
  Ti  Ti27  1  0.55  0.55  0.4  1.0
  Ti  Ti28  1  0.4  0.4  0.4  1.0
  Co  Co0  1  0.0  0.0  0.0  1.0
  Co  Co1  1  0.0  0.99  0.99  1.0
  Co  Co2  1  0.97  0.99  0.99  1.0
  Co  Co3  1  0.99  0.97  0.99  1.0
  Co  Co4  1  0.99  0.0  0.99  1.0
  Co  Co5  1  0.99  0.99  0.97  1.0
  Co  Co6  1  0.99  0.99  0.0  1.0
  Si  Si7  1  0.81  0.97  0.97  1.0
  Si  Si8  1  0.14  0.97  0.97  1.0
  Si  Si9  1  0.97  0.14  0.97  1.0
  Si  Si10  1  0.97  0.81  0.97  1.0
  Si  Si11  1  0.97  0.97  0.14  1.0
  Si  Si12  1  0.97  0.97  0.81  1.0

data_Ti16Co7Si6
_symmetry_space_group_name_H-M   R3m
_cell_length_a   8.45
_cell_length_b   8.45
_cell_length_c   20.69
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   Ti16Co7Si6
_chemical_formula_sum   'Ti48 Co21 Si18'
_cell_volume   1278.96
_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  0.05  0.1  0.55  1.0
  Ti  Ti1  9  0.08  0.54  0.24  1.0
  Ti  Ti2  9  0.1  0.05  0.5  1.0
  Ti  Ti3  9  0.21  0.42  0.14  1.0
  Ti  Ti4  3  0.0  0.0  0.33  1.0
  Ti  Ti5  3  0.0  0.0  0.45  1.0
  Ti  Ti6  3  0.0  0.0  0.6  1.0
  Ti  Ti7  3  0.0  0.0  0.73  1.0
  Co  Co8  9  0.0  1.0  0.01  1.0
  Co  Co9  9  0.01  0.0  0.02  1.0
  Co  Co10  3  0.0  0.0  0.0  1.0
  Si  Si11  9  0.05  0.11  0.97  1.0
  Si  Si12  9  0.11  0.05  0.08  1.0

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