data_NaMoAs2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.63
_cell_length_b   4.63
_cell_length_c   3.25
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   99.5
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NaMoAs2
_chemical_formula_sum   'Na1 Mo1 As2'
_cell_volume   68.71
_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  Na3  1  0.0  0.0  0.0  1.0
  Mo  Mo2  1  0.99  0.0  0.0  1.0
  As  As0  1  0.5  0.77  0.63  1.0
  As  As1  1  0.5  0.23  0.63  1.0

data_NaMoAs2
_symmetry_space_group_name_H-M   P2
_cell_length_a   4.63
_cell_length_b   3.25
_cell_length_c   4.63
_cell_angle_alpha   90.0
_cell_angle_beta   99.5
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   3
_chemical_formula_structural   NaMoAs2
_chemical_formula_sum   'Na1 Mo1 As2'
_cell_volume   68.71
_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
  Mo  Mo1  1  0.0  0.0  0.0  1.0
  As  As2  2  0.5  0.37  0.77  1.0

Na Mo As As
Na Mo As As 0 1 - o o 0 2 - - - 0 3 o o - 1 2 o - - 1 3 + o - 2 3 o + o 2 3 o o o 
NaMoAs2 crystallizes in the triclinic P1 space group. Na(1) is bonded in a single-bond geometry to one Mo(1), one As(2), and two equivalent As(1) atoms. The Na(1)-Mo(1) bond length is 0.04 Å. The Na(1)-As(2) bond length is 2.66 Å. There is one shorter (2.96 Å) and one longer (3.37 Å) Na(1)-As(1) bond length. Mo(1) is bonded in a single-bond geometry to one Na(1) and two equivalent As(1) atoms. There is one shorter (2.66 Å) and one longer (3.12 Å) Mo(1)-As(1) bond length. There are two inequivalent As sites. In the first As site, As(1) is bonded in a 6-coordinate geometry to two equivalent Na(1), two equivalent Mo(1), and two equivalent As(2) atoms. There is one shorter (2.16 Å) and one longer (2.47 Å) As(1)-As(2) bond length. In the second As site, As(2) is bonded in a 1-coordinate geometry to one Na(1) and two equivalent As(1) atoms.