data_NiMoAs2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.73
_cell_length_b   4.73
_cell_length_c   4.24
_cell_angle_alpha   102.19
_cell_angle_beta   102.19
_cell_angle_gamma   40.23
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NiMoAs2
_chemical_formula_sum   'Ni1 Mo1 As2'
_cell_volume   59.7
_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
  Ni  Ni3  1  0.53  0.0  0.38  1.0
  Mo  Mo2  1  0.86  0.0  0.74  1.0
  As  As0  1  0.15  0.0  0.83  1.0
  As  As1  1  0.4  0.0  0.39  1.0

data_NiMoAs2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.25
_cell_length_b   4.24
_cell_length_c   4.73
_cell_angle_alpha   102.19
_cell_angle_beta   110.11
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NiMoAs2
_chemical_formula_sum   'Ni1 Mo1 As2'
_cell_volume   59.7
_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
  Ni  Ni0  1  0.0  0.38  0.53  1.0
  Mo  Mo1  1  0.0  0.74  0.86  1.0
  As  As2  1  0.0  0.39  0.4  1.0
  As  As3  1  0.0  0.83  0.15  1.0

Ni Mo As As
Ni Mo As As 0 3 o o o 1 2 + o o 
MoNiAs2 crystallizes in the triclinic P1 space group. The structure is zero-dimensional and consists of one MoNiAs2 cluster. Mo(1) is bonded in a bent 150 degrees geometry to one Ni(1) and one As(1) atom. The Mo(1)-Ni(1) bond length is 1.94 Å. The Mo(1)-As(1) bond length is 1.33 Å. Ni(1) is bonded in a distorted single-bond geometry to one Mo(1) and one As(2) atom. The Ni(1)-As(2) bond length is 0.65 Å. There are two inequivalent As sites. In the first As site, As(1) is bonded in a distorted single-bond geometry to one Mo(1) atom. In the second As site, As(2) is bonded in a single-bond geometry to one Ni(1) atom.