#==============================================================================
data_BISMEV12_ucfixed
# Optimised using DFD-D with unit-cell parameters constrained to exptl. values
#==============================================================================
# Structural comparison to BISMEV12 with normalised H atom positions
#------------------------------------------------------------------------------
# Cell deformation                                      : 0.0000000
# Volume change ([2]-[1])/[1]                           : 0.0000000
# RMS cartesian displacement [A]                        : 0.0383135
# Max. cartesian displacement [A]                       : 0.0684478
# Atomic label for max. cartesian displacement          : H1
# RMS non-H cartesian displacement [A]                  : 0.0343468
# Max. non-H cartesian displacement [A]                 : 0.0564494
# Atomic label for max. non-H cartesian displacement    : O2
#==============================================================================
_audit_creation_date              2020-11-03
_audit_creation_method            'Materials Studio'
_symmetry_space_group_name_H-M    'P21/N'
_symmetry_Int_Tables_number       14
_symmetry_cell_setting            monoclinic
loop_
_symmetry_equiv_pos_as_xyz
  x,y,z
  -x+1/2,y+1/2,-z+1/2
  -x,-y,-z
  x+1/2,-y+1/2,z+1/2
_cell_length_a                    6.4539
_cell_length_b                    6.3857
_cell_length_c                    16.1814
_cell_angle_alpha                 90.0000
_cell_angle_beta                  92.0570
_cell_angle_gamma                 90.0000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
O1     O     0.56554   0.22757   0.20135   0.00000  Uiso   1.00
O2     O     0.19671   0.32319   0.03954   0.00000  Uiso   1.00
N1     N     0.28731   0.02219   0.15729   0.00000  Uiso   1.00
N2     N    -0.11927   0.39054   0.09415   0.00000  Uiso   1.00
C1     C     0.49287   0.06624   0.16695   0.00000  Uiso   1.00
C2     C     0.61440  -0.11042   0.12972   0.00000  Uiso   1.00
C3     C     0.45274  -0.27717   0.10454   0.00000  Uiso   1.00
C4     C     0.24227  -0.16415   0.10727   0.00000  Uiso   1.00
C5     C     0.12705   0.17224   0.17277   0.00000  Uiso   1.00
C6     C     0.06865   0.30067   0.09532   0.00000  Uiso   1.00
H1     H    -0.15841   0.49290   0.04579   0.00000  Uiso   1.00
H2     H    -0.22565   0.35102   0.13800   0.00000  Uiso   1.00
H3     H     0.73350  -0.16692   0.17464   0.00000  Uiso   1.00
H4     H     0.69483  -0.04916   0.07587   0.00000  Uiso   1.00
H5     H     0.45769  -0.40893   0.14807   0.00000  Uiso   1.00
H6     H     0.47847  -0.34026   0.04284   0.00000  Uiso   1.00
H7     H     0.18360  -0.11572   0.04530   0.00000  Uiso   1.00
H8     H     0.12094  -0.25776   0.13592   0.00000  Uiso   1.00
H9     H     0.18678   0.28343   0.21990   0.00000  Uiso   1.00
H10    H    -0.00919   0.09303   0.19723   0.00000  Uiso   1.00
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_ccdc_geom_bond_type
O1     C1      1.254   .     S
O2     C6      1.254   .     S
N1     C1      1.360   .     S
N1     C4      1.462   .     S
N1     C5      1.438   .     S
N2     C6      1.341   .     S
N2     H1      1.044   .     S
N2     H2      1.036   .     S
C1     C2      1.511   .     S
C2     C3      1.535   .     S
C2     H3      1.100   .     S
C2     H4      1.102   .     S
C3     C4      1.540   .     S
C3     H5      1.097   .     S
C3     H6      1.095   .     S
C4     H7      1.103   .     S
C4     H8      1.101   .     S
C5     C6      1.533   .     S
C5     H9      1.101   .     S
C5     H10     1.100   .     S
