data_CaHfMgSn
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.22
_cell_length_b   5.22
_cell_length_c   5.22
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaHfMgSn
_chemical_formula_sum   'Ca1 Hf1 Mg1 Sn1'
_cell_volume   100.34
_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  0.69  0.69  0.69  1.0
  Hf  Hf1  1  0.84  0.84  0.84  1.0
  Mg  Mg2  1  0.0  0.0  0.0  1.0
  Sn  Sn3  1  0.53  0.53  0.53  1.0

data_CaHfMgSn
_symmetry_space_group_name_H-M   R3m
_cell_length_a   5.22
_cell_length_b   5.22
_cell_length_c   12.78
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   CaHfMgSn
_chemical_formula_sum   'Ca3 Hf3 Mg3 Sn3'
_cell_volume   301.03
_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  0.31  1.0
  Hf  Hf1  3  0.0  0.0  0.16  1.0
  Mg  Mg2  3  0.0  0.0  0.0  1.0
  Sn  Sn3  3  0.0  0.0  0.47  1.0

Ca Hf Mg Sn
CaMgHfSn crystallizes in the trigonal R3m space group. Ca(1) is bonded in a distorted linear geometry to three equivalent Mg(1), one Hf(1), and one Sn(1) atom. All Ca(1)-Mg(1) bond lengths are 3.02 Å. The Ca(1)-Hf(1) bond length is 1.99 Å. The Ca(1)-Sn(1) bond length is 1.99 Å. Mg(1) is bonded to three equivalent Ca(1) and one Hf(1) atom to form MgCa3Hf trigonal pyramids that share corners with three equivalent Hf(1)CaMgSn3 trigonal bipyramids and corners with six equivalent Mg(1)Ca3Hf trigonal pyramids. The Mg(1)-Hf(1) bond length is 1.99 Å. Hf(1) is bonded to one Ca(1), one Mg(1), and three equivalent Sn(1) atoms to form distorted HfCaMgSn3 trigonal bipyramids that share corners with six equivalent Hf(1)CaMgSn3 trigonal bipyramids and corners with three equivalent Mg(1)Ca3Hf trigonal pyramids. All Hf(1)-Sn(1) bond lengths are 3.02 Å. Sn(1) is bonded in a distorted single-bond geometry to one Ca(1) and three equivalent Hf(1) atoms.