data_Ca2SnMo
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.19
_cell_length_b   5.19
_cell_length_c   5.19
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca2SnMo
_chemical_formula_sum   'Ca2 Sn1 Mo1'
_cell_volume   98.77
_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
  Ca  Ca1  1  0.5  0.5  0.5  1.0
  Sn  Sn3  1  0.83  0.83  0.83  1.0
  Mo  Mo2  1  0.67  0.67  0.67  1.0

data_Ca2SnMo
_symmetry_space_group_name_H-M   R3m
_cell_length_a   5.19
_cell_length_b   5.19
_cell_length_c   12.71
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   Ca2SnMo
_chemical_formula_sum   'Ca6 Sn3 Mo3'
_cell_volume   296.32
_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
  Ca  Ca1  3  0.0  0.0  0.5  1.0
  Sn  Sn2  3  0.0  0.0  0.17  1.0
  Mo  Mo3  3  0.0  0.0  0.33  1.0

Ca Ca Sn Mo
Ca2MoSn crystallizes in the trigonal R3m space group. There are two inequivalent Ca sites. In the first Ca site, Ca(1) is bonded to three equivalent Mo(1) and one Sn(1) atom to form distorted CaSnMo3 trigonal pyramids that share  a cornercorner with one Mo(1)Ca4Sn trigonal bipyramid, corners with three equivalent Sn(1)Ca4Mo trigonal bipyramids, and corners with six equivalent Ca(1)SnMo3 trigonal pyramids. All Ca(1)-Mo(1) bond lengths are 3.00 Å. The Ca(1)-Sn(1) bond length is 2.10 Å. In the second Ca site, Ca(2) is bonded in a distorted single-bond geometry to one Mo(1) and three equivalent Sn(1) atoms. The Ca(2)-Mo(1) bond length is 2.10 Å. All Ca(2)-Sn(1) bond lengths are 3.00 Å. Mo(1) is bonded to one Ca(2), three equivalent Ca(1), and one Sn(1) atom to form distorted MoCa4Sn trigonal bipyramids that share corners with six equivalent Mo(1)Ca4Sn trigonal bipyramids,  a cornercorner with one Ca(1)SnMo3 trigonal pyramid, and edges with three equivalent Sn(1)Ca4Mo trigonal bipyramids. The Mo(1)-Sn(1) bond length is 2.10 Å. Sn(1) is bonded to one Ca(1), three equivalent Ca(2), and one Mo(1) atom to form distorted SnCa4Mo trigonal bipyramids that share corners with six equivalent Sn(1)Ca4Mo trigonal bipyramids, corners with three equivalent Ca(1)SnMo3 trigonal pyramids, and edges with three equivalent Mo(1)Ca4Sn trigonal bipyramids.