data_MnCrW4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.16
_cell_length_b   5.16
_cell_length_c   5.16
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MnCrW4
_chemical_formula_sum   'Mn1 Cr1 W4'
_cell_volume   97.3
_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
  Cr  Cr0  1  0.0  0.0  0.0  1.0
  W  W2  1  0.74  0.74  0.56  1.0
  W  W3  1  0.74  0.56  0.74  1.0
  W  W4  1  0.56  0.74  0.74  1.0
  W  W5  1  0.56  0.56  0.56  1.0

data_MnCrW4
_symmetry_space_group_name_H-M   R3m
_cell_length_a   5.16
_cell_length_b   5.16
_cell_length_c   12.65
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   MnCrW4
_chemical_formula_sum   'Mn3 Cr3 W12'
_cell_volume   291.9
_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
  Cr  Cr1  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  0.44  1.0

Mn Cr W W W W
Mn Cr 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 
W4CrMn crystallizes in the trigonal R3m space group. 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 1.53 Å. All W(2)-Mn(1) bond lengths are 3.12 Å. In the second W site, W(1) is bonded in a 5-coordinate geometry to one W(2), two equivalent W(1), one Cr(1), and one Mn(1) atom. Both W(1)-W(1) bond lengths are 0.88 Å. The W(1)-Cr(1) bond length is 2.48 Å. The W(1)-Mn(1) bond length is 1.92 Å. Cr(1) is bonded in a trigonal pyramidal geometry to three equivalent W(1) and one Mn(1) atom. The Cr(1)-Mn(1) bond length is 2.21 Å. Mn(1) is bonded in a 7-coordinate geometry to three equivalent W(1), three equivalent W(2), and one Cr(1) atom.