data_CaLaNiSn
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.16
_cell_length_b   5.16
_cell_length_c   5.16
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaLaNiSn
_chemical_formula_sum   'Ca1 La1 Ni1 Sn1'
_cell_volume   97.06
_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
  La  La1  1  0.47  0.47  0.47  1.0
  Ni  Ni2  1  0.82  0.82  0.82  1.0
  Sn  Sn3  1  0.65  0.65  0.65  1.0

data_CaLaNiSn
_symmetry_space_group_name_H-M   R3m
_cell_length_a   5.16
_cell_length_b   5.16
_cell_length_c   12.64
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   CaLaNiSn
_chemical_formula_sum   'Ca3 La3 Ni3 Sn3'
_cell_volume   291.18
_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
  La  La1  3  0.0  0.0  0.53  1.0
  Ni  Ni2  3  0.0  0.0  0.18  1.0
  Sn  Sn3  3  0.0  0.0  0.35  1.0

Ca La Ni Sn
CaLaNiSn crystallizes in the trigonal R3m space group. Ca(1) is bonded in a 4-coordinate geometry to one Ni(1) and three equivalent Sn(1) atoms. The Ca(1)-Ni(1) bond length is 2.23 Å. All Ca(1)-Sn(1) bond lengths are 2.99 Å. La(1) is bonded in a 4-coordinate geometry to three equivalent Ni(1) and one Sn(1) atom. All La(1)-Ni(1) bond lengths are 2.99 Å. The La(1)-Sn(1) bond length is 2.23 Å. Ni(1) is bonded to one Ca(1), three equivalent La(1), and one Sn(1) atom to form distorted NiCaLa3Sn trigonal bipyramids that share corners with six equivalent Ni(1)CaLa3Sn trigonal bipyramids and edges with three equivalent Sn(1)Ca3LaNi trigonal bipyramids. The Ni(1)-Sn(1) bond length is 2.23 Å. Sn(1) is bonded to three equivalent Ca(1), one La(1), and one Ni(1) atom to form distorted SnCa3LaNi trigonal bipyramids that share corners with six equivalent Sn(1)Ca3LaNi trigonal bipyramids and edges with three equivalent Ni(1)CaLa3Sn trigonal bipyramids.