
#======================================================================
# CRYSTAL DATA
#----------------------------------------------------------------------
data_VESTA_phase_1

_chemical_name_common                  'Cr O5 C8 H5'
_cell_length_a                         6.812000
_cell_length_b                         16.733000
_cell_length_c                         13.038000
_cell_angle_alpha                      90.000000
_cell_angle_beta                       90.000000
_cell_angle_gamma                      90.000000
_cell_volume                           1486.138936
_space_group_name_H-M_alt              'I m m a'
_space_group_IT_number                 74

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

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_U_iso_or_equiv
   _atom_site_type_symbol
   Cr         1.0     0.250000     0.250000     0.250000    Uiso  0.250000 Cr
   O(1)       1.0     0.000000     0.250000     0.3140(10)  Uiso  0.250000 O
   O(2)       1.0     0.1500(10)   0.1660(10)   0.1570(10)  Uiso  1.000000 O
   C(1)       1.0     0.1960(10)   0.0400(10)   0.0180(10)  Uiso  1.000000 C
   C(2)       1.0     0.000000     0.0540(10)   0.039(2)    Uiso  0.500000 C
   C(3)       1.0     0.000000     0.1250(10)   0.112(2)    Uiso  0.500000 C

