#==============================================================================
data_BISMEV11T_ucfixed
# Transformed compared to BISMEV11 using [1 0 0 / 0 -1 0 / 0 0 -1]
# Optimised using DFD-D with unit-cell parameters constrained to exptl. values
#==============================================================================
# Structural comparison to BISMEV11T with normalised H atom positions
#------------------------------------------------------------------------------
# Cell deformation                                      : 0.0000000
# Volume change ([2]-[1])/[1]                           : 0.0000000
# RMS cartesian displacement [A]                        : 0.0264793
# Max. cartesian displacement [A]                       : 0.0536078
# Atomic label for max. cartesian displacement          : H2
# RMS non-H cartesian displacement [A]                  : 0.0220211
# Max. non-H cartesian displacement [A]                 : 0.0400700
# 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    'P-1'
_symmetry_Int_Tables_number       2
_symmetry_cell_setting            triclinic
loop_
_symmetry_equiv_pos_as_xyz
  x,y,z
  -x,-y,-z
_cell_length_a                    6.3530
_cell_length_b                    6.5278
_cell_length_c                    8.3716
_cell_angle_alpha                 80.2970
_cell_angle_beta                  101.7740
_cell_angle_gamma                 90.9520
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     0.16933   0.20725   0.90514   0.00000  Uiso   1.00
O2     O    -0.28004   0.15584   0.58110   0.00000  Uiso   1.00
N1     N    -0.14417   0.40748   0.81711   0.00000  Uiso   1.00
N2     N    -0.57917   0.06471   0.68901   0.00000  Uiso   1.00
C1     C     0.07029   0.37300   0.83483   0.00000  Uiso   1.00
C2     C     0.16655   0.56600   0.75325   0.00000  Uiso   1.00
C3     C    -0.01219   0.73220   0.71291   0.00000  Uiso   1.00
C4     C    -0.21959   0.60863   0.71728   0.00000  Uiso   1.00
C5     C    -0.29250   0.24379   0.84839   0.00000  Uiso   1.00
C6     C    -0.38621   0.15286   0.69232   0.00000  Uiso   1.00
H1     H    -0.64159  -0.01390   0.59163   0.00000  Uiso   1.00
H2     H    -0.66958   0.09009   0.77387   0.00000  Uiso   1.00
H3     H     0.31418   0.60781   0.83391   0.00000  Uiso   1.00
H4     H     0.21198   0.53143   0.64026   0.00000  Uiso   1.00
H5     H     0.00973   0.83347   0.80691   0.00000  Uiso   1.00
H6     H    -0.01868   0.83024   0.59240   0.00000  Uiso   1.00
H7     H    -0.30414   0.58570   0.59280   0.00000  Uiso   1.00
H8     H    -0.33231   0.68273   0.77473   0.00000  Uiso   1.00
H9     H    -0.20469   0.11541   0.93873   0.00000  Uiso   1.00
H10    H    -0.42299   0.29851   0.90030   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      1.253   .     S
O2     C6      1.254   .     S
N1     C1      1.358   .     S
N1     C4      1.463   .     S
N1     C5      1.439   .     S
N2     C6      1.343   .     S
N2     H1      1.043   .     S
N2     H2      1.035   .     S
C1     C2      1.511   .     S
C2     C3      1.530   .     S
C2     H3      1.098   .     S
C2     H4      1.102   .     S
C3     C4      1.537   .     S
C3     H5      1.097   .     S
C3     H6      1.093   .     S
C4     H7      1.104   .     S
C4     H8      1.099   .     S
C5     C6      1.532   .     S
C5     H9      1.102   .     S
C5     H10     1.101   .     S
