data_ZrMnBi
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.71
_cell_length_b   4.71
_cell_length_c   4.71
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrMnBi
_chemical_formula_sum   'Zr1 Mn1 Bi1'
_cell_volume   73.9
_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
  Zr  Zr2  1  0.33  0.33  0.33  1.0
  Mn  Mn1  1  0.0  0.0  0.0  1.0
  Bi  Bi0  1  0.67  0.67  0.67  1.0

data_ZrMnBi
_symmetry_space_group_name_H-M   R3m
_cell_length_a   4.71
_cell_length_b   4.71
_cell_length_c   11.54
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   ZrMnBi
_chemical_formula_sum   'Zr3 Mn3 Bi3'
_cell_volume   221.71
_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
  Zr  Zr0  3  0.0  0.0  0.67  1.0
  Mn  Mn1  3  0.0  0.0  0.0  1.0
  Bi  Bi2  3  0.0  0.0  0.33  1.0

Zr Mn Bi
ZrMnBi crystallizes in the trigonal R3m space group. Zr(1) is bonded to four equivalent Mn(1) and four equivalent Bi(1) atoms to form distorted ZrMn4Bi4 hexagonal bipyramids that share corners with six equivalent Mn(1)Zr4Bi3 hexagonal pyramids, edges with twelve equivalent Zr(1)Mn4Bi4 hexagonal bipyramids, and edges with three equivalent Mn(1)Zr4Bi3 hexagonal pyramids. There are three shorter (2.72 Å) and one longer (3.82 Å) Zr(1)-Mn(1) bond length. There are three shorter (2.72 Å) and one longer (3.86 Å) Zr(1)-Bi(1) bond length. Mn(1) is bonded to four equivalent Zr(1) and three equivalent Bi(1) atoms to form distorted MnZr4Bi3 hexagonal pyramids that share corners with six equivalent Zr(1)Mn4Bi4 hexagonal bipyramids, corners with six equivalent Mn(1)Zr4Bi3 hexagonal pyramids, edges with three equivalent Zr(1)Mn4Bi4 hexagonal bipyramids, and edges with six equivalent Mn(1)Zr4Bi3 hexagonal pyramids. All Mn(1)-Bi(1) bond lengths are 2.72 Å. Bi(1) is bonded in a distorted hexagonal planar geometry to four equivalent Zr(1) and three equivalent Mn(1) atoms.