data_MgZr2Mn
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.3
_cell_length_b   3.32
_cell_length_c   6.96
_cell_angle_alpha   90.0
_cell_angle_beta   95.44
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgZr2Mn
_chemical_formula_sum   'Mg1 Zr2 Mn1'
_cell_volume   75.87
_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
  Mg  Mg0  1  0.0  0.0  0.0  1.0
  Zr  Zr2  1  0.02  0.66  0.96  1.0
  Zr  Zr3  1  0.61  0.66  0.97  1.0
  Mn  Mn1  1  0.67  0.0  0.46  1.0

data_MgZr2Mn
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.3
_cell_length_b   3.32
_cell_length_c   6.96
_cell_angle_alpha   90.0
_cell_angle_beta   95.44
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgZr2Mn
_chemical_formula_sum   'Mg1 Zr2 Mn1'
_cell_volume   75.87
_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
  Mg  Mg0  1  0.0  0.0  0.0  1.0
  Zr  Zr1  1  0.02  0.66  0.96  1.0
  Zr  Zr2  1  0.61  0.66  0.97  1.0
  Mn  Mn3  1  0.67  0.0  0.46  1.0

Mg Zr Zr Mn
Mg Zr Zr Mn 0 1 o - - 0 3 o o o 0 3 - o o 0 3 - o - 1 2 - o o 1 3 o + + 1 3 - + + 1 3 - + o 1 3 - o o 2 3 o + + 2 3 o + o 2 3 o o + 2 3 o o o 3 3 + o o 3 3 o + o 
MgZr2Mn crystallizes in the triclinic P1 space group. Mg(1) is bonded in a distorted single-bond geometry to one Zr(2), two equivalent Zr(1), and one Mn(1) atom. The Mg(1)-Zr(2) bond length is 1.70 Å. There is one shorter (1.17 Å) and one longer (2.22 Å) Mg(1)-Zr(1) bond length. The Mg(1)-Mn(1) bond length is 3.51 Å. There are two inequivalent Zr sites. In the first Zr site, Zr(1) is bonded in a 4-coordinate geometry to two equivalent Mg(1), two equivalent Zr(2), and one Mn(1) atom. There is one shorter (1.37 Å) and one longer (1.93 Å) Zr(1)-Zr(2) bond length. The Zr(1)-Mn(1) bond length is 3.71 Å. In the second Zr site, Zr(2) is bonded in a 3-coordinate geometry to one Mg(1), two equivalent Zr(1), and two equivalent Mn(1) atoms. There is one shorter (3.61 Å) and one longer (3.71 Å) Zr(2)-Mn(1) bond length. Mn(1) is bonded in a 8-coordinate geometry to one Mg(1), one Zr(1), two equivalent Zr(2), and four equivalent Mn(1) atoms. There are two shorter (3.30 Å) and two longer (3.32 Å) Mn(1)-Mn(1) bond lengths.