data_ZrMn2Bi
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.81
_cell_length_b   4.81
_cell_length_c   4.81
_cell_angle_alpha   124.44
_cell_angle_beta   124.44
_cell_angle_gamma   82.46
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrMn2Bi
_chemical_formula_sum   'Zr1 Mn2 Bi1'
_cell_volume   72.74
_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  Zr3  1  0.0  0.0  0.0  1.0
  Mn  Mn1  1  0.0  0.24  0.81  1.0
  Mn  Mn2  1  0.24  0.0  0.81  1.0
  Bi  Bi0  1  0.0  0.0  0.62  1.0

data_ZrMn2Bi
_symmetry_space_group_name_H-M   Cm
_cell_length_a   6.34
_cell_length_b   6.34
_cell_length_c   4.81
_cell_angle_alpha   90.0
_cell_angle_beta   131.23
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   ZrMn2Bi
_chemical_formula_sum   'Zr2 Mn4 Bi2'
_cell_volume   145.49
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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  Zr0  2  0.0  0.0  0.0  1.0
  Mn  Mn1  4  0.38  0.38  0.57  1.0
  Bi  Bi2  2  0.0  0.0  0.62  1.0

Zr Mn Mn Bi
ZrMn2Bi crystallizes in the monoclinic Cm space group. Zr(1) is bonded in a 6-coordinate geometry to four equivalent Mn(1) and two equivalent Bi(1) atoms. There are two shorter (1.85 Å) and two longer (3.22 Å) Zr(1)-Mn(1) bond lengths. There is one shorter (1.84 Å) and one longer (2.97 Å) Zr(1)-Bi(1) bond length. Mn(1) is bonded in a single-bond geometry to two equivalent Zr(1) and one Bi(1) atom. The Mn(1)-Bi(1) bond length is 1.00 Å. Bi(1) is bonded in a water-like geometry to two equivalent Zr(1) and two equivalent Mn(1) atoms.