data_CaReSi2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.13
_cell_length_b   3.13
_cell_length_c   6.98
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaReSi2
_chemical_formula_sum   'Ca1 Re1 Si2'
_cell_volume   68.5
_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
  Ca  Ca0  1  0.0  0.0  0.0  1.0
  Re  Re1  1  0.0  0.0  0.49  1.0
  Si  Si2  1  0.57  0.57  0.81  1.0
  Si  Si3  1  0.57  0.57  0.17  1.0

data_CaReSi2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.43
_cell_length_b   4.43
_cell_length_c   6.98
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   CaReSi2
_chemical_formula_sum   'Ca2 Re2 Si4'
_cell_volume   137.0
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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  2  0.0  0.0  0.0  1.0
  Re  Re1  2  0.0  0.0  0.49  1.0
  Si  Si2  2  0.07  0.5  0.17  1.0
  Si  Si3  2  0.07  0.5  0.81  1.0

Ca Re Si Si
Ca Re Si Si 0 2 - - - 0 2 - o - 0 2 o - - 0 2 o o - 0 3 - - o 0 3 - o o 0 3 o - o 0 3 o o o 0 1 o o o 0 1 o o - 1 3 - - o 1 3 - o o 1 3 o - o 1 3 o o o 1 2 - - o 1 2 - o o 1 2 o - o 1 2 o o o 1 1 + o o 1 1 o + o 2 3 o o + 
CaReSi2 crystallizes in the monoclinic Cm space group. Ca(1) is bonded in a 8-coordinate geometry to two equivalent Re(1), four equivalent Si(1), and four equivalent Si(2) atoms. There is one shorter (3.42 Å) and one longer (3.56 Å) Ca(1)-Re(1) bond length. There are a spread of Ca(1)-Si(1) bond distances ranging from 2.33-2.84 Å. There are a spread of Ca(1)-Si(2) bond distances ranging from 2.25-2.77 Å. Re(1) is bonded in a 14-coordinate geometry to two equivalent Ca(1), four equivalent Re(1), four equivalent Si(1), and four equivalent Si(2) atoms. All Re(1)-Re(1) bond lengths are 3.13 Å. There are a spread of Re(1)-Si(1) bond distances ranging from 2.95-3.36 Å. There are a spread of Re(1)-Si(2) bond distances ranging from 2.95-3.36 Å. There are two inequivalent Si sites. In the first Si site, Si(1) is bonded in a 4-coordinate geometry to four equivalent Ca(1) and four equivalent Re(1) atoms. In the second Si site, Si(2) is bonded in a 4-coordinate geometry to four equivalent Ca(1) and four equivalent Re(1) atoms.