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

# CRYSTAL DATA

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

data_VESTA_phase_1


_chemical_name_common                  'Ta2NiSe5_HT'
_cell_length_a                         3.5029(1)
_cell_length_b                         12.8699(5)
_cell_length_c                         15.6768(8)
_cell_angle_alpha                      90
_cell_angle_beta                       90
_cell_angle_gamma                      90
_space_group_name_H-M_alt              'C m c m'
_space_group_IT_number                 63

loop_
_space_group_symop_operation_xyz
   'x, y, z'
   '-x, -y, -z'
   '-x, -y, z+1/2'
   'x, y, -z+1/2'
   '-x, y, -z+1/2'
   'x, -y, z+1/2'
   'x, -y, -z'
   '-x, y, z'
   'x+1/2, y+1/2, z'
   '-x+1/2, -y+1/2, -z'
   '-x+1/2, -y+1/2, z+1/2'
   'x+1/2, y+1/2, -z+1/2'
   '-x+1/2, y+1/2, -z+1/2'
   'x+1/2, -y+1/2, z+1/2'
   'x+1/2, -y+1/2, -z'
   '-x+1/2, y+1/2, 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
   Ta         1.0     0.500000      0.221158(6)   0.110222(4)  Biso  0.920000 Ta
   Ni         1.0     1.000000      0.20096(3)    0.250000     Biso  1.050000 Ni
   Se(1)      1.0     0.500000      0.32679(2)    0.250000     Biso  0.970000 Se
   Se(2)      1.0     0.000000      0.354170(15)  0.049338(11) Biso  0.870000 Se
   Se(3)      1.0     1.000000      0.080461(15)  0.137726(13) Biso  1.010000 Se
