data_Sc4Co
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.38
_cell_length_b   8.38
_cell_length_c   8.38
_cell_angle_alpha   109.47
_cell_angle_beta   109.47
_cell_angle_gamma   109.47
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sc4Co
_chemical_formula_sum   'Sc16 Co4'
_cell_volume   453.52
_cell_formula_units_Z   4
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
  Sc  Sc4  1  0.05  0.05  0.05  1.0
  Sc  Sc5  1  0.79  0.79  0.21  1.0
  Sc  Sc6  1  0.79  0.21  0.79  1.0
  Sc  Sc7  1  0.21  0.79  0.79  1.0
  Sc  Sc8  1  0.75  0.0  0.0  1.0
  Sc  Sc9  1  0.93  0.0  0.0  1.0
  Sc  Sc10  1  0.0  0.75  0.0  1.0
  Sc  Sc11  1  0.0  0.93  0.0  1.0
  Sc  Sc12  1  0.0  0.0  0.75  1.0
  Sc  Sc13  1  0.0  0.0  0.93  1.0
  Sc  Sc14  1  0.42  0.84  0.0  1.0
  Sc  Sc15  1  0.42  0.0  0.84  1.0
  Sc  Sc16  1  0.0  0.42  0.84  1.0
  Sc  Sc17  1  0.84  0.42  0.0  1.0
  Sc  Sc18  1  0.84  0.0  0.42  1.0
  Sc  Sc19  1  0.0  0.84  0.42  1.0
  Co  Co0  1  0.31  0.31  0.31  1.0
  Co  Co1  1  0.53  0.53  0.47  1.0
  Co  Co2  1  0.53  0.47  0.53  1.0
  Co  Co3  1  0.47  0.53  0.53  1.0

data_Sc4Co
_symmetry_space_group_name_H-M   R3m
_cell_length_a   13.69
_cell_length_b   13.69
_cell_length_c   8.38
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   Sc4Co
_chemical_formula_sum   'Sc48 Co12'
_cell_volume   1360.56
_cell_formula_units_Z   12
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+2/3, y+1/3, z+1/3'
  8  '-y+2/3, x-y+1/3, z+1/3'
  9  '-x+y+2/3, -x+1/3, z+1/3'
  10  '-y+2/3, -x+1/3, z+1/3'
  11  '-x+y+2/3, y+1/3, z+1/3'
  12  'x+2/3, x-y+1/3, z+1/3'
  13  'x+1/3, y+2/3, z+2/3'
  14  '-y+1/3, x-y+2/3, z+2/3'
  15  '-x+y+1/3, -x+2/3, z+2/3'
  16  '-y+1/3, -x+2/3, z+2/3'
  17  '-x+y+1/3, y+2/3, z+2/3'
  18  'x+1/3, x-y+2/3, z+2/3'
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
  Sc  Sc0  18  0.0  0.42  0.42  1.0
  Sc  Sc1  9  0.02  0.05  0.98  1.0
  Sc  Sc2  9  0.08  0.17  0.92  1.0
  Sc  Sc3  9  0.19  0.38  0.6  1.0
  Sc  Sc4  3  0.0  0.0  0.05  1.0
  Co  Co5  9  0.02  0.04  0.51  1.0
  Co  Co6  3  0.0  0.0  0.31  1.0

Sc Sc Sc Sc Sc Sc Sc Sc Sc Sc Sc Sc Sc Sc Sc Sc Co Co Co Co
Sc Sc Sc Sc Sc Sc Sc Sc Sc Sc Sc Sc Sc Sc Sc Sc Co Co Co Co 0 9 o o - 0 5 - o o 0 7 o - o 1 14 o + o 1 15 + o o 2 13 o o + 2 12 + o o 3 11 o + o 3 10 o o + 4 5 o o o 5 7 + - o 5 9 + o - 6 7 o o o 7 9 o + - 8 9 o o o 16 19 o o o 16 18 o o o 16 17 o o o 17 19 o o o 17 18 o o o 18 19 o o o 