data_CrSi4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.21
_cell_length_b   7.21
_cell_length_c   7.21
_cell_angle_alpha   109.47
_cell_angle_beta   109.47
_cell_angle_gamma   109.47
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CrSi4
_chemical_formula_sum   'Cr4 Si16'
_cell_volume   288.49
_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
  Cr  Cr0  1  0.37  0.37  0.37  1.0
  Cr  Cr1  1  0.21  0.79  0.79  1.0
  Cr  Cr2  1  0.79  0.21  0.79  1.0
  Cr  Cr3  1  0.79  0.79  0.21  1.0
  Si  Si4  1  0.77  0.77  0.77  1.0
  Si  Si5  1  0.61  0.39  0.39  1.0
  Si  Si6  1  0.39  0.61  0.39  1.0
  Si  Si7  1  0.39  0.39  0.61  1.0
  Si  Si8  1  0.0  0.0  0.55  1.0
  Si  Si9  1  0.0  0.0  0.77  1.0
  Si  Si10  1  0.0  0.55  0.0  1.0
  Si  Si11  1  0.0  0.77  0.0  1.0
  Si  Si12  1  0.55  0.0  0.0  1.0
  Si  Si13  1  0.77  0.0  0.0  1.0
  Si  Si14  1  0.16  0.0  0.08  1.0
  Si  Si15  1  0.0  0.16  0.08  1.0
  Si  Si16  1  0.0  0.08  0.16  1.0
  Si  Si17  1  0.16  0.08  0.0  1.0
  Si  Si18  1  0.08  0.16  0.0  1.0
  Si  Si19  1  0.08  0.0  0.16  1.0

data_CrSi4
_symmetry_space_group_name_H-M   R3m
_cell_length_a   11.77
_cell_length_b   11.77
_cell_length_c   7.21
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   CrSi4
_chemical_formula_sum   'Cr12 Si48'
_cell_volume   865.47
_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
  Cr  Cr0  9  0.2  0.39  0.6  1.0
  Cr  Cr1  3  0.0  0.0  0.37  1.0
  Si  Si2  18  0.0  0.08  0.08  1.0
  Si  Si3  9  0.03  0.52  0.52  1.0
  Si  Si4  9  0.08  0.15  0.92  1.0
  Si  Si5  9  0.15  0.07  0.46  1.0
  Si  Si6  3  0.0  0.0  0.77  1.0

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