data_BeMo4Cl
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.24
_cell_length_b   5.24
_cell_length_c   5.24
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BeMo4Cl
_chemical_formula_sum   'Be1 Mo4 Cl1'
_cell_volume   101.82
_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
  Be  Be0  1  0.0  0.0  0.0  1.0
  Mo  Mo2  1  0.8  0.8  0.61  1.0
  Mo  Mo3  1  0.8  0.61  0.8  1.0
  Mo  Mo4  1  0.61  0.8  0.8  1.0
  Mo  Mo5  1  0.61  0.61  0.61  1.0
  Cl  Cl1  1  0.85  0.85  0.85  1.0

data_BeMo4Cl
_symmetry_space_group_name_H-M   R3m
_cell_length_a   5.24
_cell_length_b   5.24
_cell_length_c   12.84
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   BeMo4Cl
_chemical_formula_sum   'Be3 Mo12 Cl3'
_cell_volume   305.47
_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
  Be  Be0  3  0.0  0.0  0.0  1.0
  Mo  Mo1  9  0.12  0.06  0.26  1.0
  Mo  Mo2  3  0.0  0.0  0.39  1.0
  Cl  Cl3  3  0.0  0.0  0.15  1.0

Be Mo Mo Mo Mo Cl
BeMo4Cl crystallizes in the trigonal R3m space group. Be(1) is bonded in a distorted single-bond geometry to three equivalent Mo(1), three equivalent Mo(2), and one Cl(1) atom. All Be(1)-Mo(1) bond lengths are 2.62 Å. All Be(1)-Mo(2) bond lengths are 3.10 Å. The Be(1)-Cl(1) bond length is 1.89 Å. There are two inequivalent Mo sites. In the first Mo site, Mo(1) is bonded in a 5-coordinate geometry to one Be(1), one Mo(2), two equivalent Mo(1), and one Cl(1) atom. The Mo(1)-Mo(2) bond length is 1.69 Å. Both Mo(1)-Mo(1) bond lengths are 0.98 Å. The Mo(1)-Cl(1) bond length is 1.59 Å. In the second Mo site, Mo(2) is bonded in a 9-coordinate geometry to three equivalent Be(1), three equivalent Mo(1), and three equivalent Cl(1) atoms. All Mo(2)-Cl(1) bond lengths are 3.25 Å. Cl(1) is bonded in a 4-coordinate geometry to one Be(1), three equivalent Mo(1), and three equivalent Mo(2) atoms.