data_MgZrAs2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.05
_cell_length_b   3.05
_cell_length_c   9.35
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   99.76
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgZrAs2
_chemical_formula_sum   'Mg1 Zr1 As2'
_cell_volume   85.87
_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  Mg2  1  0.0  0.0  0.8  1.0
  Zr  Zr3  1  0.97  0.0  0.24  1.0
  As  As0  1  0.0  0.0  0.3  1.0
  As  As1  1  0.97  0.0  0.69  1.0

data_MgZrAs2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.05
_cell_length_b   3.05
_cell_length_c   9.35
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   99.76
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgZrAs2
_chemical_formula_sum   'Mg1 Zr1 As2'
_cell_volume   85.87
_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  0.8  1.0
  Zr  Zr1  1  0.97  0.0  0.24  1.0
  As  As2  1  0.0  0.0  0.3  1.0
  As  As3  1  0.97  0.0  0.69  1.0

Mg Zr As As
Mg Zr As As 0 3 - o o 1 2 + o o 
MgAsZrAs is gamma nitrogen-derived structured and crystallizes in the triclinic P1 space group. The structure is zero-dimensional and consists of one MgAs cluster and one zirconium arsenide (zras) molecule. In the MgAs cluster, Mg(1) is bonded in a single-bond geometry to one As(2) atom. The Mg(1)-As(2) bond length is 1.03 Å. As(2) is bonded in a single-bond geometry to one Mg(1) atom.