data_BeCr4Cl
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.77
_cell_length_b   4.77
_cell_length_c   4.77
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BeCr4Cl
_chemical_formula_sum   'Be1 Cr4 Cl1'
_cell_volume   76.89
_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
  Cr  Cr2  1  0.21  0.54  0.21  1.0
  Cr  Cr3  1  0.54  0.21  0.21  1.0
  Cr  Cr4  1  0.54  0.54  0.54  1.0
  Cr  Cr5  1  0.21  0.21  0.54  1.0
  Cl  Cl1  1  0.06  0.06  0.06  1.0

data_BeCr4Cl
_symmetry_space_group_name_H-M   R3m
_cell_length_a   4.77
_cell_length_b   4.77
_cell_length_c   11.69
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   BeCr4Cl
_chemical_formula_sum   'Be3 Cr12 Cl3'
_cell_volume   230.67
_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
  Cr  Cr1  9  0.11  0.56  0.35  1.0
  Cr  Cr2  3  0.0  0.0  0.46  1.0
  Cl  Cl3  3  0.0  0.0  0.94  1.0

Be Cr Cr Cr Cr Cl
BeCr4Cl crystallizes in the trigonal R3m space group. Be(1) is bonded in a single-bond geometry to three equivalent Cr(1) and one Cl(1) atom. All Be(1)-Cr(1) bond lengths are 1.84 Å. The Be(1)-Cl(1) bond length is 0.73 Å. There are two inequivalent Cr sites. In the first Cr site, Cr(1) is bonded in a 4-coordinate geometry to one Be(1), two equivalent Cr(1), three equivalent Cr(2), and one Cl(1) atom. Both Cr(1)-Cr(1) bond lengths are 1.59 Å. All Cr(1)-Cr(2) bond lengths are 2.76 Å. The Cr(1)-Cl(1) bond length is 2.04 Å. In the second Cr site, Cr(2) is bonded in a 9-coordinate geometry to nine equivalent Cr(1) atoms. Cl(1) is bonded in a single-bond geometry to one Be(1) and three equivalent Cr(1) atoms.