data_LaZrAs2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.5
_cell_length_b   3.5
_cell_length_c   7.24
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LaZrAs2
_chemical_formula_sum   'La1 Zr1 As2'
_cell_volume   88.6
_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
  La  La2  1  0.0  0.0  0.62  1.0
  Zr  Zr3  1  0.0  0.0  0.0  1.0
  As  As0  1  0.75  0.75  0.57  1.0
  As  As1  1  0.75  0.75  0.67  1.0

data_LaZrAs2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.95
_cell_length_b   4.95
_cell_length_c   7.24
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   LaZrAs2
_chemical_formula_sum   'La2 Zr2 As4'
_cell_volume   177.19
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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
  La  La0  2  0.0  0.0  0.62  1.0
  Zr  Zr1  2  0.0  0.0  0.0  1.0
  As  As2  2  0.25  0.5  0.57  1.0
  As  As3  2  0.25  0.5  0.67  1.0

La Zr As As
La Zr As As 0 2 - - o 0 3 - - o 0 1 o o + 1 3 - - - 1 2 - - - 2 3 o o o 
LaZrAs2 crystallizes in the monoclinic Cm space group. The structure is zero-dimensional and consists of two LaZrAs2 clusters. La(1) is bonded in a 2-coordinate geometry to one Zr(1), one As(1), and one As(2) atom. The La(1)-Zr(1) bond length is 2.76 Å. The La(1)-As(1) bond length is 1.29 Å. The La(1)-As(2) bond length is 1.29 Å. Zr(1) is bonded in a 2-coordinate geometry to one La(1) and one As(2) atom. The Zr(1)-As(2) bond length is 2.71 Å. There are two inequivalent As sites. In the first As site, As(1) is bonded in a 2-coordinate geometry to one La(1) and one As(2) atom. The As(1)-As(2) bond length is 0.69 Å. In the second As site, As(2) is bonded in a 2-coordinate geometry to one La(1), one Zr(1), and one As(1) atom.