# methane cryst optimized by PBE-D3paw900, orbs=[[1,3,5,7,9,11,13,15],[2,4,6,8,10,12,14,16]]
data_nolabel
_cell_length_a                  11.57155265
_cell_length_b                   8.08823065
_cell_length_c                   8.07899605
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            16
_symmetry_space_group_name_H-M   Cmca
loop_
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
 C     .24958886   0           .00000000
 H     .30428766   .08843343  -.06626925
 H     .19504908   .06623575   .08875193
 H     .30428766  -.08843343   .06626925
 H     .19504908  -.06623575  -.08875193
 C     .00000000   .22944112   .27273674
 H     .00000000   .09816766   .30591567
 H     .00000000   .24175221   .13769149
 H    -.07727010   .28890035   .32365086
 H     .07727010   .28890035   .32365086
 C     .25041114   0           .50000000
 H     .19571234  -.08843343   .43373075
 H     .30495092  -.06623575   .58875193
 H     .19571234   .08843343   .56626925
 H     .30495092   .06623575   .41124807
 C     .00000000   .27055888   .77273674
 H     .00000000   .40183234   .80591567
 H     .00000000   .25824779   .63769149
 H     .07727010   .21109965   .82365086
 H    -.07727010   .21109965   .82365086
 C     .25041114   .50000000   .00000000
 H     .19571234   .41156657   .06626925
 H     .30495092   .43376425  -.08875193
 H     .19571234   .58843343  -.06626925
 H     .30495092   .56623575   .08875193
 C     .00000000   .72944112   .22726326
 H     .00000000   .59816766   .19408433
 H     .00000000   .74175221   .36230851
 H     .07727010   .78890035   .17634914
 H    -.07727010   .78890035   .17634914
 C     .24958886   .50000000   .50000000
 H     .30428766   .58843343   .56626925
 H     .19504908   .56623575   .41124807
 H     .30428766   .41156657   .43373075
 H     .19504908   .43376425   .58875193
 C     .00000000   .77055888   .72726326
 H     .00000000   .90183234   .69408433
 H     .00000000   .75824779   .86230851
 H    -.07727010   .71109965   .67634914
 H     .07727010   .71109965   .67634914
 C     .75041114   0           .00000000
 H     .69571234  -.08843343   .06626925
 H     .80495092  -.06623575  -.08875193
 H     .69571234   .08843343  -.06626925
 H     .80495092   .06623575   .08875193
 C     .50000000   .22944112   .22726326
 H     .50000000   .09816766   .19408433
 H     .50000000   .24175221   .36230851
 H     .57727010   .28890035   .17634914
 H     .42272990   .28890035   .17634914
 C     .74958886   0           .50000000
 H     .80428766   .08843343   .56626925
 H     .69504908   .06623575   .41124807
 H     .80428766  -.08843343   .43373075
 H     .69504908  -.06623575   .58875193
 C     .50000000   .27055888   .72726326
 H     .50000000   .40183234   .69408433
 H     .50000000   .25824779   .86230851
 H     .42272990   .21109965   .67634914
 H     .57727010   .21109965   .67634914
 C     .74958886   .50000000   .00000000
 H     .80428766   .58843343  -.06626925
 H     .69504908   .56623575   .08875193
 H     .80428766   .41156657   .06626925
 H     .69504908   .43376425  -.08875193
 C     .50000000   .72944112   .27273674
 H     .50000000   .59816766   .30591567
 H     .50000000   .74175221   .13769149
 H     .42272990   .78890035   .32365086
 H     .57727010   .78890035   .32365086
 C     .75041114   .50000000   .50000000
 H     .69571234   .41156657   .43373075
 H     .80495092   .43376425   .58875193
 H     .69571234   .58843343   .56626925
 H     .80495092   .56623575   .41124807
 C     .50000000   .77055888   .77273674
 H     .50000000   .90183234   .80591567
 H     .50000000   .75824779   .63769149
 H     .57727010   .71109965   .82365086
 H     .42272990   .71109965   .82365086
