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

# CRYSTAL DATA

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

data_VESTA_phase_1


_pd_phase_name                         'BP                                    '
_cell_length_a                         4.39103
_cell_length_b                         3.32174
_cell_length_c                         37.65623
_cell_angle_alpha                      90
_cell_angle_beta                       90
_cell_angle_gamma                      90
_symmetry_space_group_name_H-M         'P 1'
_symmetry_Int_Tables_number            1

loop_
_symmetry_equiv_pos_as_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
   P1         1.0     0.004502     -0.000000      0.209222     Biso  1.000000 P
   P2         1.0     0.345498      0.500000      0.209222     Biso  1.000000 P
   P3         1.0     0.505588      0.500000      0.152109     Biso  1.000000 P
   P4         1.0     0.844412      0.000000      0.152109     Biso  1.000000 P
   P5         1.0     0.004452      0.500000      0.348605     Biso  1.000000 P
   P6         1.0     0.345548      0.000000      0.348605     Biso  1.000000 P
   P7         1.0     0.504516     -0.000000      0.291282     Biso  1.000000 P
   P8         1.0     0.845484      0.500000      0.291282     Biso  1.000000 P
   P9         1.0     0.004516     -0.000000      0.488209     Biso  1.000000 P
   P10        1.0     0.345484      0.500000      0.488209     Biso  1.000000 P
   P11        1.0     0.504452      0.500000      0.430886     Biso  1.000000 P
   P12        1.0     0.845548      0.000000      0.430886     Biso  1.000000 P
   P13        1.0     0.005588      0.500000      0.627382     Biso  1.000000 P
   P14        1.0     0.344412      0.000000      0.627382     Biso  1.000000 P
   P15        1.0     0.504502     -0.000000      0.570269     Biso  1.000000 P
   P16        1.0     0.845498      0.500000      0.570269     Biso  1.000000 P
