data_Zr2Mn
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.58
_cell_length_b   5.58
_cell_length_c   8.74
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr2Mn
_chemical_formula_sum   'Zr8 Mn4'
_cell_volume   235.2
_cell_formula_units_Z   4
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  Zr4  1  0.0  0.0  0.0  1.0
  Zr  Zr5  1  0.0  0.0  0.37  1.0
  Zr  Zr6  1  0.79  0.13  0.18  1.0
  Zr  Zr7  1  0.0  0.69  0.55  1.0
  Zr  Zr8  1  0.47  0.85  0.18  1.0
  Zr  Zr9  1  0.11  0.85  0.18  1.0
  Zr  Zr10  1  0.68  0.98  0.55  1.0
  Zr  Zr11  1  0.32  0.98  0.55  1.0
  Mn  Mn0  1  0.0  0.22  0.44  1.0
  Mn  Mn1  1  0.79  0.61  0.8  1.0
  Mn  Mn2  1  0.79  0.61  0.3  1.0
  Mn  Mn3  1  0.0  0.22  0.93  1.0

data_Zr2Mn
_symmetry_space_group_name_H-M   P1
_cell_length_a   5.58
_cell_length_b   5.58
_cell_length_c   8.74
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr2Mn
_chemical_formula_sum   'Zr8 Mn4'
_cell_volume   235.2
_cell_formula_units_Z   4
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  Zr0  1  0.0  0.0  0.0  1.0
  Zr  Zr1  1  0.0  0.0  0.37  1.0
  Zr  Zr2  1  0.0  0.69  0.55  1.0
  Zr  Zr3  1  0.11  0.85  0.18  1.0
  Zr  Zr4  1  0.32  0.98  0.55  1.0
  Zr  Zr5  1  0.47  0.85  0.18  1.0
  Zr  Zr6  1  0.68  0.98  0.55  1.0
  Zr  Zr7  1  0.79  0.13  0.18  1.0
  Mn  Mn8  1  0.0  0.22  0.44  1.0
  Mn  Mn9  1  0.0  0.22  0.93  1.0
  Mn  Mn10  1  0.79  0.61  0.3  1.0
  Mn  Mn11  1  0.79  0.61  0.8  1.0

Zr Zr Zr Zr Zr Zr Zr Zr Mn Mn Mn Mn
Zr2Mn crystallizes in the triclinic P1 space group. There are eight inequivalent Zr sites. In the first Zr site, Zr(1) is bonded in a distorted single-bond geometry to one Zr(3), one Zr(6), one Mn(2), and one Mn(4) atom. The Zr(1)-Zr(3) bond length is 2.33 Å. The Zr(1)-Zr(6) bond length is 2.05 Å. The Zr(1)-Mn(2) bond length is 2.54 Å. The Zr(1)-Mn(4) bond length is 1.35 Å. In the second Zr site, Zr(2) is bonded in a 1-coordinate geometry to one Zr(3), one Zr(4), one Zr(6), one Mn(1), and one Mn(3) atom. The Zr(2)-Zr(3) bond length is 2.33 Å. The Zr(2)-Zr(4) bond length is 2.34 Å. The Zr(2)-Zr(6) bond length is 2.05 Å. The Zr(2)-Mn(1) bond length is 1.35 Å. The Zr(2)-Mn(3) bond length is 1.98 Å. In the third Zr site, Zr(3) is bonded in a 6-coordinate geometry to one Zr(1), one Zr(2), one Zr(5), one Mn(1), one Mn(3), and one Mn(4) atom. The Zr(3)-Zr(5) bond length is 1.70 Å. The Zr(3)-Mn(1) bond length is 2.43 Å. The Zr(3)-Mn(3) bond length is 2.85 Å. The Zr(3)-Mn(4) bond length is 2.43 Å. In the fourth Zr site, Zr(4) is bonded in a 5-coordinate geometry to one Zr(2), one Zr(8), one Mn(1), one Mn(2), and one Mn(3) atom. The Zr(4)-Zr(8) bond length is 1.70 Å. The Zr(4)-Mn(1) bond length is 2.85 Å. The Zr(4)-Mn(2) bond length is 2.43 Å. The Zr(4)-Mn(3) bond length is 2.43 Å. In the fifth Zr site, Zr(5) is bonded in a 3-coordinate geometry to one Zr(3), one Zr(6), and one Mn(3) atom. The Zr(5)-Zr(6) bond length is 2.01 Å. The Zr(5)-Mn(3) bond length is 2.89 Å. In the sixth Zr site, Zr(6) is bonded in a 4-coordinate geometry to one Zr(1), one Zr(2), one Zr(5), and one Mn(3) atom. The Zr(6)-Mn(3) bond length is 1.91 Å. In the seventh Zr site, Zr(7) is bonded in a 1-coordinate geometry to one Zr(8) and one Mn(1) atom. The Zr(7)-Zr(8) bond length is 2.01 Å. The Zr(7)-Mn(1) bond length is 1.91 Å. In the eighth Zr site, Zr(8) is bonded in a 2-coordinate geometry to one Zr(4) and one Zr(7) atom. There are four inequivalent Mn sites. In the first Mn site, Mn(1) is bonded in a 2-coordinate geometry to one Zr(2), one Zr(3), one Zr(4), and one Zr(7) atom. In the second Mn site, Mn(2) is bonded in a distorted bent 120 degrees geometry to one Zr(1) and one Zr(4) atom. In the third Mn site, Mn(3) is bonded in a 5-coordinate geometry to one Zr(2), one Zr(3), one Zr(4), one Zr(5), and one Zr(6) atom. In the fourth Mn site, Mn(4) is bonded in a distorted single-bond geometry to one Zr(1) and one Zr(3) atom.