data_CaIn2Mo
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.14
_cell_length_b   5.14
_cell_length_c   5.14
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaIn2Mo
_chemical_formula_sum   'Ca1 In2 Mo1'
_cell_volume   95.96
_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
  In  In1  1  0.63  0.63  0.63  1.0
  In  In2  1  0.45  0.45  0.45  1.0
  Mo  Mo3  1  0.82  0.82  0.82  1.0

data_CaIn2Mo
_symmetry_space_group_name_H-M   R3m
_cell_length_a   5.14
_cell_length_b   5.14
_cell_length_c   12.59
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   CaIn2Mo
_chemical_formula_sum   'Ca3 In6 Mo3'
_cell_volume   287.88
_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
  In  In1  3  0.0  0.0  0.37  1.0
  In  In2  3  0.0  0.0  0.55  1.0
  Mo  Mo3  3  0.0  0.0  0.18  1.0

Ca In In Mo
Ca In In Mo 0 3 - - - 1 2 o o o 1 3 o o o 
CaMoIn2 crystallizes in the trigonal R3m space group. Ca(1) is bonded in a distorted single-bond geometry to one Mo(1), three equivalent In(1), and three equivalent In(2) atoms. The Ca(1)-Mo(1) bond length is 2.31 Å. All Ca(1)-In(1) bond lengths are 3.00 Å. All Ca(1)-In(2) bond lengths are 3.31 Å. Mo(1) is bonded in a distorted linear geometry to one Ca(1), one In(1), and three equivalent In(2) atoms. The Mo(1)-In(1) bond length is 2.31 Å. All Mo(1)-In(2) bond lengths are 3.00 Å. There are two inequivalent In sites. In the first In site, In(1) is bonded in a 5-coordinate geometry to three equivalent Ca(1), one Mo(1), and one In(2) atom. The In(1)-In(2) bond length is 2.31 Å. In the second In site, In(2) is bonded to three equivalent Ca(1), three equivalent Mo(1), and one In(1) atom to form distorted edge-sharing InCa3InMo3 hexagonal pyramids.