data_BaZrMn2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.09
_cell_length_b   3.3
_cell_length_c   8.44
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaZrMn2
_chemical_formula_sum   'Ba1 Zr1 Mn2'
_cell_volume   86.01
_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
  Ba  Ba0  1  0.54  0.65  0.72  1.0
  Zr  Zr3  1  0.0  0.0  0.44  1.0
  Mn  Mn1  1  0.0  0.0  0.0  1.0
  Mn  Mn2  1  0.54  0.65  0.5  1.0

data_BaZrMn2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.09
_cell_length_b   3.3
_cell_length_c   8.44
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaZrMn2
_chemical_formula_sum   'Ba1 Zr1 Mn2'
_cell_volume   86.01
_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
  Ba  Ba0  1  0.54  0.65  0.72  1.0
  Zr  Zr1  1  0.0  0.0  0.44  1.0
  Mn  Mn2  1  0.0  0.0  0.0  1.0
  Mn  Mn3  1  0.54  0.65  0.5  1.0

Ba Zr Mn Mn
Ba Zr Mn Mn 0 3 o o o 0 2 + + + 0 2 + o + 0 2 o + + 0 2 o o + 1 3 - - o 1 3 o - o 1 2 o o o 2 2 + o o 2 2 o + o 
BaZrMn2 crystallizes in the triclinic P1 space group. Ba(1) is bonded in a single-bond geometry to one Mn(2) and four equivalent Mn(1) atoms. The Ba(1)-Mn(2) bond length is 1.78 Å. There are a spread of Ba(1)-Mn(1) bond distances ranging from 3.04-3.65 Å. Zr(1) is bonded in a 2-coordinate geometry to one Mn(1) and four equivalent Mn(2) atoms. The Zr(1)-Mn(1) bond length is 3.68 Å. There are a spread of Zr(1)-Mn(2) bond distances ranging from 1.90-2.78 Å. There are two inequivalent Mn sites. In the first Mn site, Mn(1) is bonded in a 9-coordinate geometry to four equivalent Ba(1), one Zr(1), and four equivalent Mn(1) atoms. There are two shorter (3.09 Å) and two longer (3.30 Å) Mn(1)-Mn(1) bond lengths. In the second Mn site, Mn(2) is bonded in a 5-coordinate geometry to one Ba(1) and four equivalent Zr(1) atoms.