data_ZrMn2In
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.26
_cell_length_b   5.26
_cell_length_c   5.26
_cell_angle_alpha   136.14
_cell_angle_beta   134.26
_cell_angle_gamma   65.24
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrMn2In
_chemical_formula_sum   'Zr1 Mn2 In1'
_cell_volume   71.31
_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  0.42  1.0
  Mn  Mn1  1  0.0  0.0  0.03  1.0
  Mn  Mn2  1  0.97  0.0  0.17  1.0
  In  In0  1  0.0  0.05  0.24  1.0

data_ZrMn2In
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.93
_cell_length_b   4.09
_cell_length_c   5.26
_cell_angle_alpha   112.87
_cell_angle_beta   111.93
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrMn2In
_chemical_formula_sum   'Zr1 Mn2 In1'
_cell_volume   71.31
_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  Zr0  1  0.58  0.58  0.58  1.0
  Mn  Mn1  1  0.79  0.83  0.79  1.0
  Mn  Mn2  1  0.97  0.97  0.97  1.0
  In  In3  1  0.76  0.8  0.8  1.0

Zr Mn Mn In
Zr Mn Mn In 0 3 o o o 0 2 - o o 1 3 o o o 1 2 - o o 2 3 + o o 
ZrMn2In crystallizes in the triclinic P1 space group. The structure is zero-dimensional and consists of one ZrMn2In cluster. Zr(1) is bonded in a single-bond geometry to one In(1) atom. The Zr(1)-In(1) bond length is 1.10 Å. There are two inequivalent Mn sites. In the first Mn site, Mn(1) is bonded in a 1-coordinate geometry to one Mn(2) atom. The Mn(1)-Mn(2) bond length is 0.87 Å. In the second Mn site, Mn(2) is bonded in a single-bond geometry to one Mn(1) and one In(1) atom. The Mn(2)-In(1) bond length is 0.21 Å. In(1) is bonded in a single-bond geometry to one Zr(1) and one Mn(2) atom.