data_SrZrSi2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.93
_cell_length_b   4.93
_cell_length_c   4.93
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SrZrSi2
_chemical_formula_sum   'Sr1 Zr1 Si2'
_cell_volume   84.74
_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
  Sr  Sr2  1  0.49  0.49  0.49  1.0
  Zr  Zr3  1  0.74  0.74  0.74  1.0
  Si  Si0  1  0.0  0.0  0.0  1.0
  Si  Si1  1  0.23  0.23  0.23  1.0

data_SrZrSi2
_symmetry_space_group_name_H-M   R3m
_cell_length_a   4.93
_cell_length_b   4.93
_cell_length_c   12.08
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   SrZrSi2
_chemical_formula_sum   'Sr3 Zr3 Si6'
_cell_volume   254.23
_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
  Sr  Sr0  3  0.0  0.0  0.51  1.0
  Zr  Zr1  3  0.0  0.0  0.26  1.0
  Si  Si2  3  0.0  0.0  0.0  1.0
  Si  Si3  3  0.0  0.0  0.77  1.0

Sr Zr Si Si
Sr Zr Si Si 0 3 o o o 0 3 o o + 0 3 o + o 0 3 + o o 0 2 o o + 0 2 o + o 0 2 o + + 0 2 + o o 0 2 + o + 0 2 + + o 0 1 - o o 0 1 o - o 0 1 o o - 0 1 o o o 1 3 o o + 1 3 o + o 1 3 o + + 1 3 + o o 1 3 + o + 1 3 + + o 1 2 o + + 1 2 + o + 1 2 + + o 1 2 + + + 2 3 o - o 2 3 - o o 2 3 o o - 2 3 o o o 
SrZrSi2 crystallizes in the trigonal R3m space group. Sr(1) is bonded in a 14-coordinate geometry to four equivalent Zr(1), four equivalent Si(2), and six equivalent Si(1) atoms. There are three shorter (2.99 Å) and one longer (3.10 Å) Sr(1)-Zr(1) bond length. There are three shorter (2.99 Å) and one longer (3.10 Å) Sr(1)-Si(2) bond length. There are three shorter (3.39 Å) and three longer (3.58 Å) Sr(1)-Si(1) bond lengths. Zr(1) is bonded in a distorted body-centered cubic geometry to four equivalent Sr(1) and four equivalent Si(1) atoms. There are three shorter (2.99 Å) and one longer (3.10 Å) Zr(1)-Si(1) bond length. There are two inequivalent Si sites. In the first Si site, Si(1) is bonded in a 11-coordinate geometry to six equivalent Sr(1), four equivalent Zr(1), and one Si(2) atom. The Si(1)-Si(2) bond length is 2.77 Å. In the second Si site, Si(2) is bonded in a 4-coordinate geometry to four equivalent Sr(1) and one Si(1) atom.