data_Ca2TaMo
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.98
_cell_length_b   4.98
_cell_length_c   4.98
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca2TaMo
_chemical_formula_sum   'Ca2 Ta1 Mo1'
_cell_volume   87.54
_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  0.29  0.29  0.29  1.0
  Ta  Ta3  1  0.76  0.76  0.76  1.0
  Mo  Mo2  1  0.52  0.52  0.52  1.0

data_Ca2TaMo
_symmetry_space_group_name_H-M   R3m
_cell_length_a   4.98
_cell_length_b   4.98
_cell_length_c   12.21
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   Ca2TaMo
_chemical_formula_sum   'Ca6 Ta3 Mo3'
_cell_volume   262.62
_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  0.71  1.0
  Ta  Ta2  3  0.0  0.0  0.24  1.0
  Mo  Mo3  3  0.0  0.0  0.48  1.0

Ca Ca Ta Mo
Ca2TaMo crystallizes in the trigonal R3m space group. There are two inequivalent Ca sites. In the first Ca site, Ca(1) is bonded in a 14-coordinate geometry to four equivalent Ca(2), four equivalent Ta(1), and six equivalent Mo(1) atoms. There are three shorter (2.93 Å) and one longer (3.49 Å) Ca(1)-Ca(2) bond length. There is one shorter (2.90 Å) and three longer (3.10 Å) Ca(1)-Ta(1) bond lengths. There are three shorter (3.36 Å) and three longer (3.70 Å) Ca(1)-Mo(1) bond lengths. In the second Ca site, Ca(2) is bonded to four equivalent Ca(1) and four equivalent Mo(1) atoms to form distorted edge-sharing CaCa4Mo4 tetrahedra. There is one shorter (2.90 Å) and three longer (3.10 Å) Ca(2)-Mo(1) bond lengths. Ta(1) is bonded in a 8-coordinate geometry to four equivalent Ca(1) and four equivalent Mo(1) atoms. There is one shorter (2.90 Å) and three longer (3.10 Å) Ta(1)-Mo(1) bond lengths. Mo(1) is bonded in a 8-coordinate geometry to four equivalent Ca(2), six equivalent Ca(1), and four equivalent Ta(1) atoms.