data_NaZrMo2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.69
_cell_length_b   5.01
_cell_length_c   5.96
_cell_angle_alpha   90.0
_cell_angle_beta   101.08
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NaZrMo2
_chemical_formula_sum   'Na1 Zr1 Mo2'
_cell_volume   78.74
_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
  Na  Na2  1  0.0  0.0  0.0  1.0
  Zr  Zr3  1  0.77  0.0  0.92  1.0
  Mo  Mo0  1  0.72  0.51  0.13  1.0
  Mo  Mo1  1  0.82  0.51  0.72  1.0

data_NaZrMo2
_symmetry_space_group_name_H-M   Pm
_cell_length_a   2.69
_cell_length_b   5.01
_cell_length_c   5.96
_cell_angle_alpha   90.0
_cell_angle_beta   101.08
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   6
_chemical_formula_structural   NaZrMo2
_chemical_formula_sum   'Na1 Zr1 Mo2'
_cell_volume   78.74
_cell_formula_units_Z   1
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '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
  Na  Na0  1  0.0  0.0  0.0  1.0
  Zr  Zr1  1  0.77  0.0  0.92  1.0
  Mo  Mo2  1  0.72  0.5  0.13  1.0
  Mo  Mo3  1  0.82  0.5  0.72  1.0

Na Zr Mo Mo
NaZrMo2 crystallizes in the triclinic P1 space group. Na(1) is bonded in a single-bond geometry to one Zr(1) and four equivalent Mo(1) atoms. The Na(1)-Zr(1) bond length is 0.69 Å. There are a spread of Na(1)-Mo(1) bond distances ranging from 2.74-3.19 Å. Zr(1) is bonded in a single-bond geometry to one Na(1), two equivalent Mo(1), and two equivalent Mo(2) atoms. There is one shorter (2.78 Å) and one longer (2.83 Å) Zr(1)-Mo(1) bond length. There is one shorter (2.78 Å) and one longer (2.83 Å) Zr(1)-Mo(2) bond length. There are two inequivalent Mo sites. In the first Mo site, Mo(1) is bonded in a 11-coordinate geometry to four equivalent Na(1), two equivalent Zr(1), two equivalent Mo(1), and three equivalent Mo(2) atoms. Both Mo(1)-Mo(1) bond lengths are 2.69 Å. There are a spread of Mo(1)-Mo(2) bond distances ranging from 2.51-3.47 Å. In the second Mo site, Mo(2) is bonded in a 5-coordinate geometry to two equivalent Zr(1), two equivalent Mo(2), and three equivalent Mo(1) atoms. Both Mo(2)-Mo(2) bond lengths are 2.69 Å.