data_ZrTa2Mn
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.9
_cell_length_b   2.9
_cell_length_c   8.94
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   111.09
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrTa2Mn
_chemical_formula_sum   'Zr1 Ta2 Mn1'
_cell_volume   70.08
_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  0.47  1.0
  Ta  Ta1  1  0.64  0.0  0.9  1.0
  Ta  Ta2  1  0.64  0.0  0.04  1.0
  Mn  Mn0  1  0.0  0.0  0.0  1.0

data_ZrTa2Mn
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.9
_cell_length_b   2.9
_cell_length_c   8.94
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   111.09
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrTa2Mn
_chemical_formula_sum   'Zr1 Ta2 Mn1'
_cell_volume   70.08
_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  0.0  0.0  0.47  1.0
  Ta  Ta1  1  0.64  0.0  0.04  1.0
  Ta  Ta2  1  0.64  0.0  0.9  1.0
  Mn  Mn3  1  0.0  0.0  0.0  1.0

Zr Ta Ta Mn
Zr Ta Ta Mn 0 0 + + o 0 0 o + o 0 0 + o o 1 3 + o + 1 2 o o + 2 3 + o o 
ZrTa2Mn crystallizes in the triclinic P1 space group. Zr(1) is bonded in a 8-coordinate geometry to six equivalent Zr(1), one Ta(1), and one Ta(2) atom. There are four shorter (2.90 Å) and two longer (3.28 Å) Zr(1)-Zr(1) bond lengths. The Zr(1)-Ta(1) bond length is 4.00 Å. The Zr(1)-Ta(2) bond length is 4.00 Å. There are two inequivalent Ta sites. In the first Ta site, Ta(1) is bonded in a 2-coordinate geometry to one Zr(1), one Ta(2), and two equivalent Mn(1) atoms. The Ta(1)-Ta(2) bond length is 1.21 Å. There is one shorter (1.37 Å) and one longer (2.06 Å) Ta(1)-Mn(1) bond length. In the second Ta site, Ta(2) is bonded in a 3-coordinate geometry to one Zr(1), one Ta(1), and two equivalent Mn(1) atoms. There is one shorter (1.09 Å) and one longer (1.88 Å) Ta(2)-Mn(1) bond length. Mn(1) is bonded in a 4-coordinate geometry to two equivalent Ta(1) and two equivalent Ta(2) atoms.