data_CaMgZnSn
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.15
_cell_length_b   5.15
_cell_length_c   5.15
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaMgZnSn
_chemical_formula_sum   'Ca1 Mg1 Zn1 Sn1'
_cell_volume   96.41
_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  0.82  0.82  0.82  1.0
  Mg  Mg1  1  0.0  0.0  0.0  1.0
  Zn  Zn3  1  0.46  0.46  0.46  1.0
  Sn  Sn2  1  0.64  0.64  0.64  1.0

data_CaMgZnSn
_symmetry_space_group_name_H-M   R3m
_cell_length_a   5.15
_cell_length_b   5.15
_cell_length_c   12.61
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   CaMgZnSn
_chemical_formula_sum   'Ca3 Mg3 Zn3 Sn3'
_cell_volume   289.23
_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
  Ca  Ca0  3  0.0  0.0  0.18  1.0
  Mg  Mg1  3  0.0  0.0  0.0  1.0
  Zn  Zn2  3  0.0  0.0  0.54  1.0
  Sn  Sn3  3  0.0  0.0  0.36  1.0

Ca Mg Zn Sn
CaMgZnSn crystallizes in the trigonal R3m space group. Ca(1) is bonded in a 5-coordinate geometry to one Mg(1), three equivalent Zn(1), and one Sn(1) atom. The Ca(1)-Mg(1) bond length is 2.27 Å. All Ca(1)-Zn(1) bond lengths are 2.99 Å. The Ca(1)-Sn(1) bond length is 2.27 Å. Mg(1) is bonded to one Ca(1) and three equivalent Sn(1) atoms to form distorted MgCaSn3 trigonal pyramids that share corners with six equivalent Mg(1)CaSn3 trigonal pyramids and edges with three equivalent Zn(1)Ca3Sn trigonal pyramids. All Mg(1)-Sn(1) bond lengths are 2.99 Å. Zn(1) is bonded to three equivalent Ca(1) and one Sn(1) atom to form distorted ZnCa3Sn trigonal pyramids that share corners with six equivalent Zn(1)Ca3Sn trigonal pyramids and edges with three equivalent Mg(1)CaSn3 trigonal pyramids. The Zn(1)-Sn(1) bond length is 2.27 Å. Sn(1) is bonded in a 5-coordinate geometry to one Ca(1), three equivalent Mg(1), and one Zn(1) atom.