data_MgNb2Cl
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.06
_cell_length_b   5.1
_cell_length_c   4.93
_cell_angle_alpha   90.0
_cell_angle_beta   90.45
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgNb2Cl
_chemical_formula_sum   'Mg1 Nb2 Cl1'
_cell_volume   76.76
_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  Mg1  1  0.0  0.0  0.0  1.0
  Nb  Nb2  1  0.1  0.55  0.11  1.0
  Nb  Nb3  1  0.92  0.55  0.82  1.0
  Cl  Cl0  1  0.51  0.0  0.46  1.0

data_MgNb2Cl
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.06
_cell_length_b   4.93
_cell_length_c   5.1
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.45
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgNb2Cl
_chemical_formula_sum   'Mg1 Nb2 Cl1'
_cell_volume   76.76
_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
  Nb  Nb1  1  0.08  0.18  0.45  1.0
  Nb  Nb2  1  0.9  0.89  0.45  1.0
  Cl  Cl3  1  0.49  0.54  0.0  1.0

Mg Nb Nb Cl
MgNb2Cl crystallizes in the triclinic P1 space group. Mg(1) is bonded in a 10-coordinate geometry to two equivalent Mg(1), two equivalent Nb(1), two equivalent Nb(2), and four equivalent Cl(1) atoms. Both Mg(1)-Mg(1) bond lengths are 3.06 Å. There is one shorter (2.38 Å) and one longer (2.87 Å) Mg(1)-Nb(1) bond length. There is one shorter (2.48 Å) and one longer (2.96 Å) Mg(1)-Nb(2) bond length. There are a spread of Mg(1)-Cl(1) bond distances ranging from 2.74-3.08 Å. There are two inequivalent Nb sites. In the first Nb site, Nb(1) is bonded in a 4-coordinate geometry to two equivalent Mg(1), one Nb(2), and one Cl(1) atom. The Nb(1)-Nb(2) bond length is 1.54 Å. The Nb(1)-Cl(1) bond length is 3.14 Å. In the second Nb site, Nb(2) is bonded in a 1-coordinate geometry to two equivalent Mg(1), one Nb(1), and one Cl(1) atom. The Nb(2)-Cl(1) bond length is 3.14 Å. Cl(1) is bonded in a 6-coordinate geometry to four equivalent Mg(1), one Nb(1), and one Nb(2) atom.