data_MnBeW4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.17
_cell_length_b   5.17
_cell_length_c   5.17
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MnBeW4
_chemical_formula_sum   'Mn1 Be1 W4'
_cell_volume   97.54
_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
  Mn  Mn1  1  0.83  0.83  0.83  1.0
  Be  Be0  1  0.0  0.0  0.0  1.0
  W  W2  1  0.74  0.74  0.57  1.0
  W  W3  1  0.74  0.57  0.74  1.0
  W  W4  1  0.57  0.74  0.74  1.0
  W  W5  1  0.57  0.57  0.57  1.0

data_MnBeW4
_symmetry_space_group_name_H-M   R3m
_cell_length_a   5.17
_cell_length_b   5.17
_cell_length_c   12.66
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   MnBeW4
_chemical_formula_sum   'Mn3 Be3 W12'
_cell_volume   292.62
_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
  Mn  Mn0  3  0.0  0.0  0.17  1.0
  Be  Be1  3  0.0  0.0  0.0  1.0
  W  W2  9  0.11  0.06  0.32  1.0
  W  W3  3  0.0  0.0  0.43  1.0

Mn Be W W W W
Mn Be W W W W 0 4 o o o 0 3 o o o 0 2 o o o 0 1 + + + 1 2 - - o 1 3 - o - 1 4 o - - 2 3 o o o 2 4 o o o 2 5 o o o 3 4 o o o 3 5 o o o 4 5 o o o 
BeW4Mn crystallizes in the trigonal R3m space group. Be(1) is bonded to three equivalent W(1) and one Mn(1) atom to form BeMnW3 trigonal pyramids that share corners with three equivalent Mn(1)BeW6 pentagonal bipyramids. All Be(1)-W(1) bond lengths are 2.50 Å. The Be(1)-Mn(1) bond length is 2.19 Å. There are two inequivalent W sites. In the first W site, W(2) is bonded in a 6-coordinate geometry to three equivalent W(1) and three equivalent Mn(1) atoms. All W(2)-W(1) bond lengths are 1.48 Å. All W(2)-Mn(1) bond lengths are 3.14 Å. In the second W site, W(1) is bonded in a 5-coordinate geometry to one Be(1), one W(2), two equivalent W(1), and one Mn(1) atom. Both W(1)-W(1) bond lengths are 0.85 Å. The W(1)-Mn(1) bond length is 1.91 Å. Mn(1) is bonded to one Be(1), three equivalent W(1), and three equivalent W(2) atoms to form distorted MnBeW6 pentagonal bipyramids that share corners with six equivalent Mn(1)BeW6 pentagonal bipyramids and corners with three equivalent Be(1)MnW3 trigonal pyramids.