data_CaSi2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.23
_cell_length_b   9.23
_cell_length_c   9.23
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaSi2
_chemical_formula_sum   'Ca8 Si16'
_cell_volume   555.95
_cell_formula_units_Z   8
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
  Ca  Ca0  1  0.86  0.86  0.19  1.0
  Ca  Ca1  1  0.19  0.19  0.19  1.0
  Ca  Ca2  1  0.86  0.19  0.86  1.0
  Ca  Ca3  1  0.19  0.86  0.86  1.0
  Ca  Ca4  1  0.46  0.46  0.12  1.0
  Ca  Ca5  1  0.12  0.12  0.12  1.0
  Ca  Ca6  1  0.46  0.12  0.46  1.0
  Ca  Ca7  1  0.12  0.46  0.46  1.0
  Si  Si8  1  0.63  0.89  0.89  1.0
  Si  Si9  1  0.89  0.63  0.89  1.0
  Si  Si10  1  0.63  0.63  0.63  1.0
  Si  Si11  1  0.89  0.89  0.63  1.0
  Si  Si12  1  0.26  0.26  0.15  1.0
  Si  Si13  1  0.38  0.26  0.26  1.0
  Si  Si14  1  0.26  0.38  0.26  1.0
  Si  Si15  1  0.26  0.15  0.26  1.0
  Si  Si16  1  0.15  0.26  0.26  1.0
  Si  Si17  1  0.26  0.26  0.38  1.0
  Si  Si18  1  0.53  0.53  0.17  1.0
  Si  Si19  1  0.89  0.53  0.53  1.0
  Si  Si20  1  0.53  0.89  0.53  1.0
  Si  Si21  1  0.53  0.17  0.53  1.0
  Si  Si22  1  0.17  0.53  0.53  1.0
  Si  Si23  1  0.53  0.53  0.89  1.0

data_CaSi2
_symmetry_space_group_name_H-M   R3m
_cell_length_a   9.23
_cell_length_b   9.23
_cell_length_c   22.61
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   CaSi2
_chemical_formula_sum   'Ca24 Si48'
_cell_volume   1667.84
_cell_formula_units_Z   24
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
  Ca  Ca0  9  0.11  0.55  0.7  1.0
  Ca  Ca1  9  0.22  0.44  0.32  1.0
  Ca  Ca2  3  0.0  0.0  0.81  1.0
  Ca  Ca3  3  0.0  0.0  0.88  1.0
  Si  Si4  9  0.04  0.08  0.7  1.0
  Si  Si5  9  0.08  0.04  0.78  1.0
  Si  Si6  9  0.09  0.55  0.02  1.0
  Si  Si7  9  0.18  0.09  0.19  1.0
  Si  Si8  9  0.21  0.43  0.26  1.0
  Si  Si9  3  0.0  0.0  0.37  1.0

Ca Ca Ca Ca Ca Ca Ca Ca Si Si Si Si Si Si Si Si Si Si Si Si Si Si Si Si
Ca Ca Ca Ca Ca Ca Ca Ca Si Si Si Si Si Si Si Si Si Si Si Si Si Si Si Si 0 19 o o o 0 10 o o o 0 6 o + o 0 20 o o o 0 7 + o o 0 3 + o - 0 2 o + - 1 16 o o o 1 15 o o o 1 12 o o o 1 5 o o o 2 10 o o o 2 4 o o + 2 23 o o o 2 3 + - o 2 7 + o o 2 19 o o o 3 10 o o o 3 4 o o + 3 23 o o o 3 6 o + o 3 20 o o o 4 18 o o o 4 23 o o - 6 21 o o o 6 20 o - o 7 22 o o o 7 19 - o o 8 9 o o o 8 11 o o o 9 11 o o o 10 23 o o o 10 20 o o o 10 19 o o o 12 15 o o o 12 16 o o o 13 17 o o o 13 14 o o o 14 17 o o o 15 16 o o o 