data_ZrTaMn2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.05
_cell_length_b   8.05
_cell_length_c   8.05
_cell_angle_alpha   21.81
_cell_angle_beta   21.81
_cell_angle_gamma   21.81
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrTaMn2
_chemical_formula_sum   'Zr1 Ta1 Mn2'
_cell_volume   63.04
_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
  Ta  Ta2  1  0.0  0.0  0.78  1.0
  Mn  Mn0  1  0.0  0.0  0.81  1.0
  Mn  Mn1  1  0.0  0.0  0.75  1.0

data_ZrTaMn2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.27
_cell_length_b   3.04
_cell_length_c   8.05
_cell_angle_alpha   90.0
_cell_angle_beta   102.62
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   ZrTaMn2
_chemical_formula_sum   'Zr2 Ta2 Mn4'
_cell_volume   126.08
_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
  Ta  Ta1  2  0.0  0.0  0.22  1.0
  Mn  Mn2  2  0.0  0.0  0.19  1.0
  Mn  Mn3  2  0.0  0.0  0.25  1.0

Zr Ta Mn Mn
Zr Ta Mn Mn 0 2 o o - 0 1 o o - 1 3 o o o 1 2 o o o 
ZrTaMn2 is Cyanogen Chloride-like structured and crystallizes in the monoclinic Cm space group. The structure is zero-dimensional and consists of two ZrTaMn2 clusters. Zr(1) is bonded in a single-bond geometry to one Mn(1) atom. The Zr(1)-Mn(1) bond length is 1.57 Å. Ta(1) is bonded in a linear geometry to one Mn(1) and one Mn(2) atom. The Ta(1)-Mn(1) bond length is 0.22 Å. The Ta(1)-Mn(2) bond length is 0.22 Å. There are two inequivalent Mn sites. In the first Mn site, Mn(1) is bonded in a distorted linear geometry to one Zr(1) and one Ta(1) atom. In the second Mn site, Mn(2) is bonded in a single-bond geometry to one Ta(1) atom.