data_BeFe2Si
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.82
_cell_length_b   3.82
_cell_length_c   3.82
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BeFe2Si
_chemical_formula_sum   'Be1 Fe2 Si1'
_cell_volume   39.41
_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
  Fe  Fe1  1  0.35  0.35  0.35  1.0
  Fe  Fe2  1  0.05  0.05  0.05  1.0
  Si  Si3  1  0.7  0.7  0.7  1.0

data_BeFe2Si
_symmetry_space_group_name_H-M   R3m
_cell_length_a   3.82
_cell_length_b   3.82
_cell_length_c   9.36
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   BeFe2Si
_chemical_formula_sum   'Be3 Fe6 Si3'
_cell_volume   118.23
_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
  Fe  Fe1  3  0.0  0.0  0.65  1.0
  Fe  Fe2  3  0.0  0.0  0.95  1.0
  Si  Si3  3  0.0  0.0  0.3  1.0

Be Fe Fe Si
Be Fe Fe Si 0 2 o o o 0 1 o o - 0 1 o - o 0 1 - o o 0 3 o - - 0 3 - o - 0 3 - - o 1 2 o o + 1 2 o + o 1 2 + o o 1 3 - o o 1 3 o - o 1 3 o o - 2 3 o - - 2 3 - o - 2 3 - - o 
BeFe2Si crystallizes in the trigonal R3m space group. Be(1) is bonded in a single-bond geometry to one Fe(2), three equivalent Fe(1), and four equivalent Si(1) atoms. The Be(1)-Fe(2) bond length is 0.48 Å. All Be(1)-Fe(1) bond lengths are 2.21 Å. There are three shorter (2.23 Å) and one longer (2.80 Å) Be(1)-Si(1) bond length. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded in a 6-coordinate geometry to three equivalent Be(1) and three equivalent Si(1) atoms. All Fe(1)-Si(1) bond lengths are 2.21 Å. In the second Fe site, Fe(2) is bonded in a single-bond geometry to one Be(1) and three equivalent Si(1) atoms. All Fe(2)-Si(1) bond lengths are 2.21 Å. Si(1) is bonded in a 10-coordinate geometry to four equivalent Be(1), three equivalent Fe(1), and three equivalent Fe(2) atoms.