InCrSi2Te6

gistfile1.cif

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

_chemical_name_common                  'Cr0.5 In0.5 Si Te3'
_cell_length_a                         6.890000
_cell_length_b                         6.890000
_cell_length_c                         21.018000
_cell_angle_alpha                      90.000000
_cell_angle_beta                       90.000000
_cell_angle_gamma                      120.000000
_cell_volume                           864.092905
_space_group_name_H-M_alt              'R -3'
_space_group_IT_number                 148

loop_
_space_group_symop_operation_xyz
   'x, y, z'
   '-x, -y, -z'
   '-y, x-y, z'
   'y, -x+y, -z'
   '-x+y, -x, z'
   'x-y, x, -z'
   'x+2/3, y+1/3, z+1/3'
   '-x+2/3, -y+1/3, -z+1/3'
   '-y+2/3, x-y+1/3, z+1/3'
   'y+2/3, -x+y+1/3, -z+1/3'
   '-x+y+2/3, -x+1/3, z+1/3'
   'x-y+2/3, x+1/3, -z+1/3'
   'x+1/3, y+2/3, z+2/3'
   '-x+1/3, -y+2/3, -z+2/3'
   '-y+1/3, x-y+2/3, z+2/3'
   'y+1/3, -x+y+2/3, -z+2/3'
   '-x+y+1/3, -x+2/3, z+2/3'
   'x-y+1/3, x+2/3, -z+2/3'

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
   Cr1        0.5000  0.000000     0.000000     0.331300    Uiso  0.001500 Cr
   In1        0.5000  0.000000     0.000000     0.331300    Uiso  0.001500 In
   Si1        1.0     0.000000     0.000000     0.056600    Uiso  0.001500 Si
   Te1        1.0     0.666000     0.977000     0.249100    Uiso  0.001500 Te