data_CaMgScMo
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.03
_cell_length_b   5.03
_cell_length_c   5.03
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaMgScMo
_chemical_formula_sum   'Ca1 Mg1 Sc1 Mo1'
_cell_volume   89.81
_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  0.55  0.55  0.55  1.0
  Mg  Mg1  1  0.0  0.0  0.0  1.0
  Sc  Sc3  1  0.78  0.78  0.78  1.0
  Mo  Mo2  1  0.33  0.33  0.33  1.0

data_CaMgScMo
_symmetry_space_group_name_H-M   R3m
_cell_length_a   5.03
_cell_length_b   5.03
_cell_length_c   12.31
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   CaMgScMo
_chemical_formula_sum   'Ca3 Mg3 Sc3 Mo3'
_cell_volume   269.43
_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  0.45  1.0
  Mg  Mg1  3  0.0  0.0  0.0  1.0
  Sc  Sc2  3  0.0  0.0  0.22  1.0
  Mo  Mo3  3  0.0  0.0  0.67  1.0

Ca Mg Sc Mo
CaMgScMo crystallizes in the trigonal R3m space group. Ca(1) is bonded in a 11-coordinate geometry to three equivalent Mg(1), four equivalent Sc(1), and four equivalent Mo(1) atoms. All Ca(1)-Mg(1) bond lengths are 3.21 Å. There is one shorter (2.74 Å) and three longer (3.21 Å) Ca(1)-Sc(1) bond lengths. There is one shorter (2.74 Å) and three longer (3.21 Å) Ca(1)-Mo(1) bond lengths. Mg(1) is bonded in a 10-coordinate geometry to three equivalent Ca(1), four equivalent Sc(1), and three equivalent Mo(1) atoms. There is one shorter (2.74 Å) and three longer (3.21 Å) Mg(1)-Sc(1) bond lengths. All Mg(1)-Mo(1) bond lengths are 2.90 Å. Sc(1) is bonded in a 11-coordinate geometry to four equivalent Ca(1), four equivalent Mg(1), and three equivalent Mo(1) atoms. All Sc(1)-Mo(1) bond lengths are 3.21 Å. Mo(1) is bonded in a 10-coordinate geometry to four equivalent Ca(1), three equivalent Mg(1), and three equivalent Sc(1) atoms.