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

# CRYSTAL DATA

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

data_VESTA_phase_1


_chemical_name_common                  '/home/k0566/k056601/DTSPs/029/DensestP'
_cell_length_a                         3.67743
_cell_length_b                         3.66897
_cell_length_c                         2.12931
_cell_angle_alpha                      73.13139
_cell_angle_beta                       73.17136
_cell_angle_gamma                      85.09292
_space_group_name_H-M_alt              'P 1'
_space_group_IT_number                 1

loop_
_space_group_symop_operation_xyz
   'x, y, z'

loop_
   _atom_site_label
   _atom_site_occupancy
   _atom_site_fract_x
   _atom_site_fract_y
   _atom_site_fract_z
   _atom_site_adp_type
   _atom_site_B_iso_or_equiv
   _atom_site_type_symbol
   A1         1.0     0.907027      0.745297      0.429012     Biso  1.000000 Sc
   A2         1.0     0.289575      0.036963      0.591905     Biso  1.000000 Sc
   A3         1.0     0.451819      0.582597      0.237965     Biso  1.000000 Sc
   A4         1.0     0.744783      0.199662      0.782951     Biso  1.000000 Sc
   A5         1.0     0.098301      0.391130      0.735884     Biso  1.000000 Na
   A6         1.0     0.598197      0.890516      0.262998     Biso  1.000000 H
   A7         1.0     0.890859      0.452969      0.083259     Biso  1.000000 Na
   A8         1.0     0.036429      0.183429      0.145245     Biso  1.000000 Na
   A9         1.0     0.599235      0.892535      0.755901     Biso  1.000000 H
   A10        1.0     0.655302      0.012743      0.421151     Biso  1.000000 H
   A11        1.0     0.541301      0.769516      0.599765     Biso  1.000000 H
   A12        1.0     0.305743      0.329291      0.937657     Biso  1.000000 Na
   A13        1.0     0.477182      0.949080      0.042042     Biso  1.000000 H
   A14        1.0     0.719420      0.833179      0.978874     Biso  1.000000 H
   A15        1.0     0.098301      0.391130      0.285032     Biso  1.000000 Na
   A16        1.0     0.160173      0.598831      0.875671     Biso  1.000000 Na
