data_CaScZnSn
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.1
_cell_length_b   5.1
_cell_length_c   5.1
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaScZnSn
_chemical_formula_sum   'Ca1 Sc1 Zn1 Sn1'
_cell_volume   94.07
_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
  Sc  Sc1  1  0.61  0.61  0.61  1.0
  Zn  Zn3  1  0.41  0.41  0.41  1.0
  Sn  Sn2  1  0.8  0.8  0.8  1.0

data_CaScZnSn
_symmetry_space_group_name_H-M   R3m
_cell_length_a   5.1
_cell_length_b   5.1
_cell_length_c   12.5
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   CaScZnSn
_chemical_formula_sum   'Ca3 Sc3 Zn3 Sn3'
_cell_volume   282.2
_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
  Ca  Ca0  3  0.0  0.0  0.0  1.0
  Sc  Sc1  3  0.0  0.0  0.39  1.0
  Zn  Zn2  3  0.0  0.0  0.59  1.0
  Sn  Sn3  3  0.0  0.0  0.2  1.0

Ca Sc Zn Sn
Ca Sc Zn Sn 0 3 - - - 0 3 - - o 0 3 o - - 0 3 - o - 0 1 - - o 0 1 - o - 0 1 o - - 0 2 - o o 0 2 o - o 0 2 o o - 1 2 o o o 1 2 o + o 1 2 + o o 1 2 o o + 1 3 o o o 2 3 - o o 2 3 o - o 2 3 o o - 
CaScZnSn crystallizes in the trigonal R3m space group. Ca(1) is bonded in a distorted single-bond geometry to three equivalent Zn(1) and one Sn(1) atom. All Ca(1)-Zn(1) bond lengths are 3.12 Å. The Ca(1)-Sn(1) bond length is 2.44 Å. Sc(1) is bonded in a 2-coordinate geometry to one Zn(1) and one Sn(1) atom. The Sc(1)-Zn(1) bond length is 2.44 Å. The Sc(1)-Sn(1) bond length is 2.44 Å. Zn(1) is bonded in a 7-coordinate geometry to three equivalent Ca(1), one Sc(1), and three equivalent Sn(1) atoms. All Zn(1)-Sn(1) bond lengths are 3.03 Å. Sn(1) is bonded in a distorted linear geometry to one Ca(1), one Sc(1), and three equivalent Zn(1) atoms.