# Authors:  Xiaojun Kuang et al
# Title: "Nanometer-Scale Separation of d10 Zn2+-Layers and Twin-Shift Competition in Ba8ZnNb6O24-Based 8-Layer Hexagonal Perovskites"

data_Ba8ZnNb6O24

_chemical_formula_sum           'Ba8 Nb6 O24 Zn'
_chemical_name_mineral   'Perovskite'

_chemical_formula_weight	2105.43
_cell_length_a	 5.7931(0)
_cell_length_b	 5.7931(0)
_cell_length_c	18.9035(2)
_cell_angle_alpha	90.000
_cell_angle_beta	90.000
_cell_angle_gamma	120.000
_cell_volume	549.408(7)
_cell_formula_units_Z        1
_symmetry_space_group_name_H-M	'P -3 m 1'
_symmetry_space_group_name_Hall	'-P 3 2"'
_symmetry_Int_Tables_number	164
_symmetry_cell_setting        'Hexagonal'

loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
3 'x, y, z'
3 '-y, x-y, z'
3 '-x+y, -x, z'
4 'x-y, -y, -z'
5 '-x, -x+y, -z'
6 'y, x, -z'
7 '-x, -y, -z'
8 'y, -x+y, -z'
9 'x-y, x, -z'
10 '-x+y, y, z'
11 'x, x-y, z'
12 '-y, -x, z'

loop_
_atom_type_symbol
_atom_type_oxidation_number

Ba      	2+
Zn      	2+
Nb      	5+
O       	-2


loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_B_iso_or_equiv
Ba1 Ba 2 c 0.0000  0.0000  0.1862(1)  1.000  0.44(1)
Ba2 Ba 2 d 0.3333  0.6667  0.0615(1)  1.000  0.44(1)
Ba3 Ba 2 d 0.3333  0.6667  0.4544(1)  1.000  0.44(1)
Ba4 Ba 2 d 0.3333  0.6667  0.6823(1)  1.000  0.44(1)
Zn1 Zn 1 a 0.0000  0.0000  0.00000    0.083  0.73(8)
Nb1 Nb 2 c 0.0000  0.0000  0.3853(1)  1.000  0.24(1)
Nb2 Nb 2 d 0.3333  0.6667  0.2543(1)  1.000  0.24(1)
Nb3 Nb 2 d 0.3333  0.6667  0.8781(1)  1.000  0.24(1)
O1 O 6 i 0.1681(3)  0.8319(3)  0.3080(1)  1.000  0.67(1)
O2 O 6 i 0.1628(2)  0.8372(2)  0.5708(1)  1.000  0.67(1)
O3 O 6 i 0.1701(4)  0.8299(4)  0.9339(1)  1.000  0.67(1)
O4 O 6 i 0.4981(1)  0.5019(1)  0.1877(1)  1.000  0.67(1)


#End of data_Ba8ZnNb6O24


data_Ba8ZnNb5.1Sb0.9O24

_chemical_formula_sum	'Ba8 Nb5.1 O24 Sb0.9 Zn'
_chemical_name_mineral   'Perovskite'

_chemical_formula_weight	2131.389
_cell_length_a	10.08267(2)
_cell_length_b	10.08267(2)
_cell_length_c	19.05159(6)
_cell_volume	1677.31(1)
_cell_angle_alpha	90.000
_cell_angle_beta	90.000
_cell_angle_gamma	120.000
_symmetry_int_tables_number	185
_symmetry_space_group_name_H-M	'P 63 c m'
_symmetry_space_group_name_Hall	'P 6c -2'
_cell_formula_units_Z        3
_symmetry_cell_setting        'Hexagonal'


loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
2 'x-y, x, z+1/2'
3 '-y, x-y, z'
4 '-x, -y, z+1/2'
5 '-x+y, -x, z'
6 'y, -x+y, z+1/2'
7 '-x+y, y, z+1/2'
8 'x, x-y, z+1/2'
9 '-y, -x, z+1/2'
10 'y, x, z'
11 'x-y, -y, z'
12 '-x, -x+y, z'

loop_
_atom_type_symbol
_atom_type_oxidation_number

Ba	2+
Zn	2+
Nb	5+
Sb	5+
O	-2

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_B_iso_or_equiv
Ba1 Ba 2 a 0.0000  0.0000  0.2451(4)  1.000 0.96(2)
Ba2 Ba 2 d 0.3333  0.6667  0.2403(4)  1.000 0.96(2)
Ba3 Ba 6 c 0.6630(8)  0.0000  0.6066(1)  1.000 0.96(2)
Ba4 Ba 6 c 0.3218(5)  0.0000  0.8778(1)  1.000 0.96(2)
Ba5 Ba 6 c 0.3339(9)  0.0000  0.4901(3)  1.000 0.96(2)
Zn1 Zn 4 b 0.3333  0.6667  0.4274(6)  0.75 0.52(2)
Nb2 Nb 4 b 0.3333  0.6667  0.0499(6)  0.22 0.52(2)
Sb2 Sb 4 b 0.3333  0.6667  0.0499(6)  0.49 0.52(2)
Nb3 Nb 2 a 0.0000  0.0000  0.0568(5)  1.00 0.52(2)
Nb4 Nb 6 c 0.3382(9)  0.0000  0.6774(3)  1.00 0.52(2)
Nb5 Nb 6 c 0.6663(8)  0.0000  0.8022(3)  0.91(4) 0.52(2)
Sb5 Sb 6 c 0.6663(8)  0.0000  0.8022(3)  0.09(4) 0.52(2)
Nb6 Nb 2 a 0.0000  0.0000  0.9032(7)  0.48(7) 0.52(2)
Sb6 Sb 2 a 0.0000  0.0000  0.9032(7)  0.10(7) 0.52(2)
O1 O 6 c 0.4976(5) 0 0.2416(6) 1 0.89(2)
O2 O 6 c 0.1665(7) 0.1665(7) 0.8584(6) 1 0.89(2)
O3 O 6 c 0.1552(3) 0.1552(3) 0.4953(3) 1 0.89(2)
O4 O 12 d 0.6643(1) 0.1701(1) 0.5013(3) 1 0.89(2)
O5 O 12 d 0.3337(7) 0.1663(7) 0.2388(4) 1 0.89(2)
O6 O 12 d 0.6621(3) 0.1641(1) 0.1253(3) 1 0.89(2)
O7 O 6 c 0.1881(9) 0.1881(9) 0.1137(5) 1 0.89(2)
O8 O 12 d 0.4868(9) 0.3184(9) 0.8613(4) 1 0.89(2)


#End of data_Ba8ZnNb5.1Sb0.9O24