#======================================================================

# CRYSTAL DATA

#----------------------------------------------------------------------

data_VESTA_phase_1


_pd_phase_name                         'Taurine at R.T. 96/04/28 standard samp'
_cell_length_a                         5.29740
_cell_length_b                         11.67310
_cell_length_c                         7.94950
_cell_angle_alpha                      90
_cell_angle_beta                       94.05300
_cell_angle_gamma                      90
_symmetry_space_group_name_H-M         'P 21/c  '
_symmetry_Int_Tables_number            14

loop_
_symmetry_equiv_pos_as_xyz
   'x, y, z'
   'x, 1/2-y, 1/2+z'
   '-x, 1/2+y, 1/2-z'
   '-x, -y, -z'

loop_
   _atom_site_label
   _atom_site_occupancy
   _atom_site_fract_x
   _atom_site_fract_y
   _atom_site_fract_z
   _atom_site_thermal_displace_type
   _atom_site_B_iso_or_equiv
   _atom_site_type_symbol
   S        1.0    0.29661      0.15137      0.14917     Biso  0.500  S
   O1       1.0    0.56379      0.16320      0.20666     Biso  0.500  O
   O2       1.0    0.15794      0.25863      0.14597     Biso  0.500  O
   O3       1.0    0.26779      0.08944      0.98814     Biso  0.500  O
   C1       1.0    0.15903      0.06165      0.30007     Biso  0.500  C
   C2       1.0    0.29059      0.94543      0.31942     Biso  0.500  C
   N        1.0    0.23550      0.87046      0.16782     Biso  0.500  N
   H(C2)    1.0    0.22400      0.90600      0.40900     Biso  1.000  H
   H(C1)    1.0    0.19000      0.10200      0.40900     Biso  1.000  H
   H1(N)    1.0    0.30000      0.90000      0.10000     Biso  1.000  H
   H2(N)    1.0    0.30000      0.82000      0.18000     Biso  1.000  H
   H3(N)    1.0    0.10000      0.87000      0.15000     Biso  1.000  H
   H2(C1)   1.0    0.01000      0.06000      0.27000     Biso  1.000  H
   H2(C2)   1.0    0.44000      0.95000      0.33000     Biso  1.000  H
