# water cryst optimized by PBE-D3paw900, orbs=[[$1..4],[$5..8]]
data_nolabel
_cell_length_a                   4.3444176
_cell_length_b                   7.54938701
_cell_length_c                   7.09974363
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_symmetry_space_group_name_H-M   Cmc21
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,z+1/2
x,-y,z+1/2
-x,y,z
x+1/2,y+1/2,z
-x+1/2,-y+1/2,z+1/2
x+1/2,-y+1/2,z+1/2
-x+1/2,y+1/2,z
loop_
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
 O     .00000000   .66791088   .06048093
 H     .00000000   .54081646   .01698499
 H     .00000000   .66549744   .20242408
 O     .00000000   .33208912   .56048093
 H     .00000000   .45918354   .51698499
 H     .00000000   .33450256   .70242408
 O     .50000000   .16791088   .06048093
 H     .50000000   .16549744   .20242408
 H     .50000000   .04081646   .01698499
 O     .50000000   .83208912   .56048093
 H     .50000000   .83450256   .70242408
 H     .50000000   .95918354   .51698499
 O     .50000000   .83508605  -.06419003
 H     .31390845   .76970922  -.01562771
 H     .68609155   .76970922  -.01562771
 O     .50000000   .16491395   .43580997
 H     .31390845   .23029078   .48437229
 H     .68609155   .23029078   .48437229
 O     .00000000   .33508605  -.06419003
 H     .18609155   .26970922  -.01562771
 H    -.18609155   .26970922  -.01562771
 O     .00000000   .66491395   .43580997
 H     .18609155   .73029078   .48437229
 H    -.18609155   .73029078   .48437229
