data_LaMo3Cl
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.88
_cell_length_b   4.88
_cell_length_c   4.88
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LaMo3Cl
_chemical_formula_sum   'La1 Mo3 Cl1'
_cell_volume   116.01
_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
  La  La4  1  0.44  0.44  0.44  1.0
  Mo  Mo0  1  0.44  0.0  0.44  1.0
  Mo  Mo1  1  0.44  0.44  0.0  1.0
  Mo  Mo2  1  0.0  0.44  0.44  1.0
  Cl  Cl3  1  0.0  0.0  0.0  1.0

data_LaMo3Cl
_symmetry_space_group_name_H-M   R3m
_cell_length_a   6.9
_cell_length_b   6.9
_cell_length_c   8.45
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   LaMo3Cl
_chemical_formula_sum   'La3 Mo9 Cl3'
_cell_volume   348.02
_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
  La  La0  3  0.0  0.0  0.44  1.0
  Mo  Mo1  9  0.04  0.52  0.96  1.0
  Cl  Cl2  3  0.0  0.0  0.0  1.0

La Mo Mo Mo Cl
LaMo3Cl crystallizes in the trigonal R3m space group. La(1) is bonded to six equivalent Mo(1) atoms to form corner-sharing LaMo6 octahedra. The corner-sharing octahedra are not tilted. There are three shorter (2.14 Å) and three longer (2.74 Å) La(1)-Mo(1) bond lengths. Mo(1) is bonded in a 3-coordinate geometry to two equivalent La(1) and one Cl(1) atom. The Mo(1)-Cl(1) bond length is 3.02 Å. Cl(1) is bonded in a 3-coordinate geometry to three equivalent Mo(1) atoms.