data_CaInFeMo
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.71
_cell_length_b   4.71
_cell_length_c   4.71
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaInFeMo
_chemical_formula_sum   'Ca1 In1 Fe1 Mo1'
_cell_volume   73.81
_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  In2  1  0.66  0.66  0.66  1.0
  Fe  Fe1  1  0.99  0.99  0.99  1.0
  Mo  Mo3  1  0.33  0.33  0.33  1.0

data_CaInFeMo
_symmetry_space_group_name_H-M   R3m
_cell_length_a   4.71
_cell_length_b   4.71
_cell_length_c   11.53
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   CaInFeMo
_chemical_formula_sum   'Ca3 In3 Fe3 Mo3'
_cell_volume   221.42
_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  0.34  1.0
  Fe  Fe2  3  0.0  0.0  0.01  1.0
  Mo  Mo3  3  0.0  0.0  0.67  1.0

Ca In Fe Mo
Ca In Fe Mo 0 2 - - - 0 1 o - - 0 1 - o - 0 1 - - o 0 3 o o - 0 3 o - o 0 3 - o o 1 3 o o + 1 3 o + o 1 3 + o o 1 2 - o o 1 2 o - o 1 2 o o - 2 3 + + o 2 3 + o + 2 3 o + + 
CaMoFeIn crystallizes in the trigonal R3m space group. Ca(1) is bonded in a single-bond geometry to four equivalent Mo(1), one Fe(1), and three equivalent In(1) atoms. There are three shorter (2.72 Å) and one longer (3.80 Å) Ca(1)-Mo(1) bond length. The Ca(1)-Fe(1) bond length is 0.07 Å. All Ca(1)-In(1) bond lengths are 2.72 Å. Mo(1) is bonded in a 10-coordinate geometry to four equivalent Ca(1), three equivalent Fe(1), and three equivalent In(1) atoms. All Mo(1)-Fe(1) bond lengths are 2.72 Å. All Mo(1)-In(1) bond lengths are 2.72 Å. Fe(1) is bonded in a single-bond geometry to one Ca(1), three equivalent Mo(1), and three equivalent In(1) atoms. All Fe(1)-In(1) bond lengths are 2.72 Å. In(1) is bonded in a 9-coordinate geometry to three equivalent Ca(1), three equivalent Mo(1), and three equivalent Fe(1) atoms.