data_CaZrSn2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.33
_cell_length_b   3.33
_cell_length_c   8.96
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaZrSn2
_chemical_formula_sum   'Ca1 Zr1 Sn2'
_cell_volume   99.53
_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
  Zr  Zr3  1  0.0  0.0  0.48  1.0
  Sn  Sn1  1  0.67  0.67  0.36  1.0
  Sn  Sn2  1  0.67  0.67  0.6  1.0

data_CaZrSn2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.71
_cell_length_b   4.71
_cell_length_c   8.96
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   CaZrSn2
_chemical_formula_sum   'Ca2 Zr2 Sn4'
_cell_volume   199.06
_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
  Zr  Zr1  2  0.0  0.0  0.48  1.0
  Sn  Sn2  2  0.17  0.5  0.36  1.0
  Sn  Sn3  2  0.17  0.5  0.6  1.0

Ca Zr Sn Sn
Ca Zr Sn Sn 0 3 - - - 0 2 - - o 0 0 + o o 0 0 o + o 1 2 - - o 1 3 - - o 2 3 o o o 
CaZrSn2 crystallizes in the monoclinic Cm space group. Ca(1) is bonded in a 6-coordinate geometry to four equivalent Ca(1), one Sn(1), and one Sn(2) atom. All Ca(1)-Ca(1) bond lengths are 3.33 Å. The Ca(1)-Sn(1) bond length is 3.62 Å. The Ca(1)-Sn(2) bond length is 3.91 Å. Zr(1) is bonded in a 2-coordinate geometry to one Sn(1) and one Sn(2) atom. The Zr(1)-Sn(1) bond length is 1.90 Å. The Zr(1)-Sn(2) bond length is 1.90 Å. There are two inequivalent Sn sites. In the first Sn site, Sn(1) is bonded in a distorted single-bond geometry to one Ca(1) and one Zr(1) atom. In the second Sn site, Sn(2) is bonded in a distorted single-bond geometry to one Ca(1) and one Zr(1) atom.