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【答案】应助回帖
感谢参与，应助指数 +1
#=============Mg:Al=2:1=========================================================
# CRYSTAL DATA
#----------------------------------------------------------------------
data_VESTA_phase_1
_chemical_name_common 'Mg-Al Layered Double Hydroxide'
_cell_length_a 3.04245(2)
_cell_length_b 3.04245(2)
_cell_length_c 22.664143(1)
_cell_angle_alpha 90.000000
_cell_angle_beta 90.000000
_cell_angle_gamma 120.000000
_cell_volume 181.684054
_space_group_name_H-M_alt 'R -3 m'
_space_group_IT_number 166
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'
'y, x, -z'
'-y, -x, z'
'x-y, -y, -z'
'-x+y, y, z'
'-x, -x+y, -z'
'x, x-y, z'
'x+2/3t, y+1/3t, z+1/3t'
'-x+2/3t, -y+1/3t, -z+1/3t'
'-y+2/3t, x-y+1/3t, z+1/3t'
'y+2/3t, -x+y+1/3t, -z+1/3t'
'-x+y+2/3t, -x+1/3t, z+1/3t'
'x-y+2/3t, x+1/3t, -z+1/3t'
'y+2/3t, x+1/3t, -z+1/3t'
'-y+2/3t, -x+1/3t, z+1/3t'
'x-y+2/3t, -y+1/3t, -z+1/3t'
'-x+y+2/3t, y+1/3t, z+1/3t'
'-x+2/3t, -x+y+1/3t, -z+1/3t'
'x+2/3t, x-y+1/3t, z+1/3t'
'x+1/3t, y+2/3t, z+2/3t'
'-x+1/3t, -y+2/3t, -z+2/3t'
'-y+1/3t, x-y+2/3t, z+2/3t'
'y+1/3t, -x+y+2/3t, -z+2/3t'
'-x+y+1/3t, -x+2/3t, z+2/3t'
'x-y+1/3t, x+2/3t, -z+2/3t'
'y+1/3t, x+2/3t, -z+2/3t'
'-y+1/3t, -x+2/3t, z+2/3t'
'x-y+1/3t, -y+2/3t, -z+2/3t'
'-x+y+1/3t, y+2/3t, z+2/3t'
'-x+1/3t, -x+y+2/3t, -z+2/3t'
'x+1/3t, x-y+2/3t, z+2/3t'
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
Mg 0.6667 0.000000 0.000000 0.000000 Uiso ? Mg
Al 0.3333 0.000000 0.000000 0.000000 Uiso ? Al
O1 1.0 0.000000 0.000000 0.3747(4) Uiso ? O
O2 0.1760 0.125(3) -0.125(3) 0.500000 Uiso ? O
C 0.0833 0.333333 0.666667 0.500000 Uiso ? C |
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