data_ECS-13_publ

_pd_block_id
  2013-12-13T12:28|ECS-13

_audit_creation_method  "from EXP file using GSAS2CIF"
_audit_creation_date                   2013-12-13T12:28
_audit_author_name                     ?
_audit_update_record
; 2013-12-13T12:28  Initial CIF as created by GSAS2CIF
;

#=============================================================================
# this information describes the project, paper etc. for the CIF             #
# Acta Cryst. Section C papers and editorial correspondence is generated     #
# from the information in this section                                       #
#                                                                            #
#   (from)   CIF submission form for Rietveld refinements (Acta Cryst. C)    #
#                                                 Version 14 December 1998   #
#=============================================================================
#==============================================================================
# SAMPLE PREPARATION DATA

_refine_ls_shift/su_max                0.93
_refine_ls_shift/su_mean               1.90
_computing_structure_refinement        GSAS
_refine_ls_number_parameters           156
_refine_ls_goodness_of_fit_all         6.08
_refine_ls_number_restraints           72
_refine_ls_matrix_type                 full

#==============================================================================
# CHEMICAL, STRUCTURAL AND CRYSTAL DATA

_pd_char_particle_morphology      Platelet

_cell_measurement_temperature     100

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

# Phase information from GSAS

_pd_phase_name                         ECS-13
_cell_length_a                         10.24507(15)
_cell_length_b                         10.24507
_cell_length_c                         31.1238(6)
_cell_angle_alpha                      90.0
_cell_angle_beta                       90.0
_cell_angle_gamma                      90.0
_cell_volume                           3266.80(14)
_symmetry_cell_setting                 tetragonal
_symmetry_int_tables_number	         86
_symmetry_space_group_name_H-M         'P 42/n'
_symmetry_space_group_name_Hall        '-P_4bc'

loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -y,1/2+x,1/2+z
3 1/2-x,1/2-y,z
4 1/2+y,-x,1/2+z
5 -x,-y,-z
6 y,1/2-x,1/2-z
7 1/2+x,1/2+y,-z
8 1/2-y,x,1/2-z

# ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS


loop_
      _atom_site_type_symbol
      _atom_site_label
      _atom_site_fract_x
      _atom_site_fract_y
      _atom_site_fract_z
      _atom_site_occupancy
      _atom_site_thermal_displace_type
      _atom_site_U_iso_or_equiv
      _atom_site_symmetry_multiplicity
Si
SI1    -0.1063(4)   -0.0736(4)    0.63475(15)  1.0        Uiso   0.010(1)      8
Na
NA1     0.25         0.25         0.75         1.0        Uiso   0.015(2)      2
Al
AL1     0.1093(4)    0.1264(4)    0.67155(15)  1.0        Uiso   0.010(1)      8
Si
SI2     0.1055(4)    0.4280(4)    0.63501(14)  1.0        Uiso   0.010(1)      8
Na
NA2    -0.25        -0.25         0.75         1.0        Uiso   0.015(2)      2
Al
AL2    -0.0989(4)   -0.3598(4)    0.66789(14)  1.0        Uiso   0.010(1)      8
O 
O1      0.1532(6)    0.1446(7)    0.72471(16)  1.0        Uiso   0.011(1)      8
O 
O2     -0.0253(5)    0.0234(5)    0.66699(21)  1.0        Uiso   0.011(1)      8
O 
O3      0.0264(5)   -0.4720(5)    0.66435(23)  1.0        Uiso   0.011(1)      8
O 
O4     -0.0575(6)   -0.22005(35)  0.64112(21)  1.0        Uiso   0.011(1)      8
O 
O5      0.26086(34)  0.4434(6)    0.64510(22)  1.0        Uiso   0.011(1)      8
O 
O6     -0.25987(34) -0.0702(6)    0.64693(23)  1.0        Uiso   0.011(1)      8
O 
O7     -0.1244(7)   -0.3250(6)    0.72149(16)  1.0        Uiso   0.011(1)      8
O 
O8      0.0683(6)    0.27772(33)  0.65099(23)  1.0        Uiso   0.011(1)      8
C 
C1      0.482191(17  0.56048(4)   0.508424(20  1.0        Uiso   0.048(2)      8
C 
C2     -0.446229(17  0.98680(4)   0.513271(20  1.0        Uiso   0.048(2)      8
C 
C3      0.493157(5)  0.412209(10  0.447812(7)  1.0        Uiso   0.048(2)      8
C 
C4     -0.549457(5) -0.024913(18  0.44287(7)   1.0        Uiso   0.048(2)      8
C 
C5      0.433162(15  0.504832(31  0.421824(13  1.0        Uiso   0.048(2)      8
C 
C6     -0.426600(12 -0.044181(33  0.42437(7)   1.0        Uiso   0.048(2)      8
C 
C7      0.407565(7)  0.647842(18  0.482815(24  1.0        Uiso   0.048(2)      8
C 
C8     -0.334032(11  0.931093(25  0.495092(19  1.0        Uiso   0.048(2)      8
C 
C9      0.397781(9)  0.626918(18  0.439037(22  1.0        Uiso   0.048(2)      8
C 
C10    -0.319516(6)  0.927220(11  0.450486(20  1.0        Uiso   0.048(2)      8
Na
NA3     0.25         0.75         0.64069(27)  1.0        Uiso   0.025         4
Na
Na4     0.7388(5)    0.3980(6)    0.72766(21)  0.93(1)    Uiso   0.025         8
O 
W1     -0.1275(9)    0.1687(8)    0.28024(34)  0.95(3)    Uiso   0.04          8
Na
Na5     -0.1839(7)    0.1806(7)    0.15329(26)  0.78(2)   Uiso   0.025         8
O 
W2      0.0277(23)  -0.2021(28)   0.2401(12)   0.33(5)    Uiso   0.04          8
O 
W3      0.0466(16)  -0.0203(15)   0.2505(8)    0.64(4)    Uiso   0.04          8
 
# If you change Z, be sure to change all 3 of the following
_chemical_formula_sum                  "C10 Al2 Na2.71 O9.92 Si2"
_chemical_formula_weight               451.19
_cell_formula_units_Z                  8

# MOLECULAR GEOMETRY

loop_
      _geom_bond_atom_site_label_1
      _geom_bond_atom_site_label_2
      _geom_bond_distance
      _geom_bond_site_symmetry_1
      _geom_bond_site_symmetry_2
      _geom_bond_publ_flag
  SI1       AL2               3.109(5)  .      1_555  N
  SI1       O2                1.639(4)  .      1_555  N
  SI1       O4                1.594(4)  .      1_555  N
  SI1       O6                1.619(4)  .      1_555  N
  SI1       C5                1.977(5)  .     -3_446  N
  SI1       Na5               3.473(10)  .      4_455  N
  NA1       AL1               3.106(4)  .      1_555  N
  NA1       AL1               3.106(4)  .      3_555  N
  NA1       AL1               3.106(4)  .     -2_556  N
  NA1       AL1               3.106(4)  .     -4_556  N
  NA1       O1                1.664(5)  .      1_555  N
  NA1       O1                1.664(5)  .      3_555  N
  NA1       O1                1.664(5)  .     -2_556  N
  NA1       O1                1.664(5)  .     -4_556  N
  NA1       W2               2.904(24)  .      2_555  N
  NA1       W2               2.904(24)  .      4_555  N
  NA1       W2               2.904(24)  .     -1_556  N
  NA1       W2               2.904(24)  .     -3_556  N
  AL1       NA1               3.106(4)  .      1_555  N
  AL1       O1                1.725(4)  .      1_555  N
  AL1       O2                1.742(4)  .      1_555  N
  AL1       O5                1.720(4)  .      3_555  N
  AL1       O8                1.729(4)  .      1_555  N
  AL1       Na5               3.594(10)  .      2_555  N
  SI2       O3                1.593(4)  .      1_565  N
  SI2       O5                1.630(4)  .      1_555  N
  SI2       O8                1.663(4)  .      1_555  N
  SI2       C6                1.899(5)  .     -3_556  N
  SI2       NA3               3.620(4)  .      1_555  N
  SI2       Na5                3.199(7)  .      2_555  N
  NA2       AL2               3.193(4)  .      1_555  N
  NA2       AL2               3.193(4)  .      3_445  N
  NA2       AL2               3.193(4)  .     -2_546  N
  NA2       AL2               3.193(4)  .     -4_456  N
  NA2       O7                1.742(5)  .      1_555  N
  NA2       O7                1.742(5)  .      3_445  N
  NA2       O7                1.742(5)  .     -2_546  N
  NA2       O7                1.742(5)  .     -4_456  N
  NA2       Na4               3.675(6)  .      1_445  N
  NA2       Na4               3.675(6)  .      3_555  N
  NA2       Na4               3.675(6)  .     -2_456  N
  NA2       Na4               3.675(6)  .     -4_546  N
  AL2       SI1               3.109(5)  .      1_555  N
  AL2       NA2               3.193(4)  .      1_555  N
  AL2       O3                1.727(4)  .      1_555  N
  AL2       O4                1.710(4)  .      1_555  N
  AL2       O6                1.742(4)  .      3_445  N
  AL2       O7                1.726(4)  .      1_555  N
  AL2       Na4               3.519(7)  .      1_445  N
  AL2       Na5                3.454(8)  .      2_545  N
  O1        NA1               1.664(5)  .      1_555  N
  O1        AL1               1.725(4)  .      1_555  N
  O2        SI1               1.639(4)  .      1_555  N
  O2        AL1               1.742(4)  .      1_555  N
  O2        Na4               3.000(8)  .      3_555  N
  O3        SI2               1.593(4)  .      1_545  N
  O3        AL2               1.727(4)  .      1_555  N
  O3        Na5                3.054(8)  .      2_545  N
  O4        SI1               1.594(4)  .      1_555  N
  O4        AL2               1.710(4)  .      1_555  N
  O4        NA3               3.165(6)  .      1_545  N
  O5        AL1               1.720(4)  .      3_555  N
  O5        SI2               1.630(4)  .      1_555  N
  O5        NA3               3.146(6)  .      1_555  N
  O6        SI1               1.619(4)  .      1_555  N
  O6        AL2               1.742(4)  .      3_445  N
  O6        Na4              3.078(10)  .      3_555  N
  O6        Na5               2.681(10)  .      4_455  N
  O7        NA2               1.742(5)  .      1_555  N
  O7        AL2               1.726(4)  .      1_555  N
  O7        Na4               3.171(9)  .      1_445  N
  O7        Na4               2.883(9)  .     -4_546  N
  O7        W3               2.178(20)  .      2_545  N
  O8        AL1               1.729(4)  .      1_555  N
  O8        SI2               1.663(4)  .      1_555  N
  O8        Na5                2.581(9)  .      2_555  N
  C1        C1             1.39420(16)  .     -1_666  N
  C1        C3               1.4133(7)  .     -1_666  N
  C1        C7            1.421590(20)  .      1_555  N
  C2        C2               1.4034(6)  .     -1_476  N
  C2        C4              1.4204(17)  .     -1_466  N
  C2        C8            1.402550(20)  .      1_555  N
  C3        C1               1.4133(7)  .     -1_666  N
  C3        C5            1.390140(20)  .      1_555  N
  C4        C2              1.4204(17)  .     -1_466  N
  C4        C6            1.398180(20)  .      1_555  N
  C5        SI1               1.977(5)  .     -3_556  N
  C5        C3            1.390140(20)  .      1_555  N
  C5        C9            1.408140(20)  .      1_555  N
  C6        SI2               1.899(5)  .     -3_446  N
  C6        C4            1.398180(20)  .      1_555  N
  C6        C10             1.3965(16)  .      1_545  N
  C7        C1            1.421590(20)  .      1_555  N
  C7        C9            1.382930(20)  .      1_555  N
  C8        C2            1.402550(20)  .      1_555  N
  C8        C10           1.396810(30)  .      1_555  N
  C9        C5            1.408140(20)  .      1_555  N
  C9        C7            1.382930(20)  .      1_555  N
  C10       C6              1.3965(16)  .      1_565  N
  C10       C8            1.396810(30)  .      1_555  N
  NA3       SI2               3.620(4)  .      1_555  N
  NA3       SI2               3.620(4)  .      3_565  N
  NA3       O4                3.165(6)  .      1_565  N
  NA3       O4                3.165(6)  .      3_555  N
  NA3       O5                3.146(6)  .      1_555  N
  NA3       O5                3.146(6)  .      3_565  N
  NA3       W1               2.885(12)  .     -1_566  N
  NA3       W1               2.885(12)  .     -3_556  N
  Na4       NA2               3.675(6)  .      1_665  N
  Na4       AL2               3.519(7)  .      1_665  N
  Na4       O2                3.000(8)  .      3_555  N
  Na4       O6               3.078(10)  .      3_555  N
  Na4       O7                3.171(9)  .      1_665  N
  Na4       O7                2.883(9)  .     -2_656  N
  Na4       Na4              3.041(12)  .      3_655  N
  Na4       W1               1.909(10)  .      2_655  N
  Na4       Na5               2.597(10)  .      2_655  N
  Na4       Na5                3.244(9)  .      4_555  N
  Na4       W2               2.595(28)  .     -3_556  N
  Na4       W3               2.245(16)  .     -3_556  N
  W1        NA3              2.885(12)  .     -1_566  N
  W1        Na4              1.909(10)  .      4_464  N
  Na5        SI1              3.473(10)  .      2_554  N
  Na5        AL1              3.594(10)  .      4_454  N
  Na5        SI2               3.199(7)  .      4_454  N
  Na5        AL2               3.454(8)  .      4_554  N
  Na5        O3                3.054(8)  .      4_554  N
  Na5        O6               2.681(10)  .      2_554  N
  Na5        O8                2.581(9)  .      4_454  N
  Na5        Na4               3.244(9)  .      2_544  N
  Na5        Na4              2.597(10)  .      4_464  N
  Na5        Na5               1.964(11)  .      3_455  N
  W2        NA1              2.904(24)  .      2_544  N
  W2        Na4              2.595(28)  .     -3_446  N
  W2        W3               1.900(29)  .      1_555  N
  W3        O7               2.178(20)  .      4_554  N
  W3        Na4              2.245(16)  .     -3_446  N
  W3        W2               1.900(29)  .      1_555  N

loop_
      _geom_angle_atom_site_label_1
      _geom_angle_atom_site_label_2
      _geom_angle_atom_site_label_3
      _geom_angle
      _geom_angle_site_symmetry_1
      _geom_angle_site_symmetry_2
      _geom_angle_site_symmetry_3
      _geom_angle_publ_flag
  O2        SI1       O4                109.6(4)      1_555  .      1_555  N
  O2        SI1       O6              109.60(35)      1_555  .      1_555  N
  O2        SI1       C5              101.25(33)      1_555  .     -3_556  N
  O4        SI1       O6              107.25(31)      1_555  .      1_555  N
  O4        SI1       C5              115.42(33)      1_555  .     -3_556  N
  O6        SI1       C5              113.48(33)      1_555  .     -3_556  N
  AL1       NA1       AL1              76.33(15)      1_555  .      3_555  N
  AL1       NA1       AL1              128.18(9)      1_555  .     -2_466  N
  AL1       NA1       AL1              128.18(9)      1_555  .     -4_556  N
  AL1       NA1       O1               24.04(19)      1_555  .      1_555  N
  AL1       NA1       O1               99.74(23)      1_555  .      3_555  N
  AL1       NA1       O1              108.28(23)      1_555  .     -2_567  N
  AL1       NA1       O1              115.49(25)      1_555  .     -4_657  N
  AL1       NA1       AL1              128.18(9)      3_555  .     -2_466  N
  AL1       NA1       AL1              128.18(9)      3_555  .     -4_556  N
  AL1       NA1       O1               99.74(23)      3_555  .      1_555  N
  AL1       NA1       O1               24.04(19)      3_555  .      3_555  N
  AL1       NA1       O1              115.49(25)      3_555  .     -2_567  N
  AL1       NA1       O1              108.28(23)      3_555  .     -4_657  N
  AL1       NA1       AL1              76.33(15)     -2_466  .     -4_556  N
  AL1       NA1       O1              115.49(25)     -2_567  .      1_555  N
  AL1       NA1       O1              108.28(23)     -2_567  .      3_555  N
  AL1       NA1       O1               24.04(19)     -2_567  .     -2_567  N
  AL1       NA1       O1               99.74(23)     -2_567  .     -4_657  N
  AL1       NA1       O1              108.28(23)     -4_657  .      1_555  N
  AL1       NA1       O1              115.49(25)     -4_657  .      3_555  N
  AL1       NA1       O1               99.74(23)     -4_657  .     -2_567  N
  AL1       NA1       O1               24.04(19)     -4_657  .     -4_657  N
  O1        NA1       O1                123.5(4)      1_555  .      3_555  N
  O1        NA1       O1              102.94(17)      1_555  .     -2_567  N
  O1        NA1       O1              102.94(17)      1_555  .     -4_657  N
  O1        NA1       O1              102.94(17)      3_555  .     -2_567  N
  O1        NA1       O1              102.94(17)      3_555  .     -4_657  N
  O1        NA1       O1                123.5(4)     -2_567  .     -4_657  N
  NA1       AL1       O1               23.14(22)      1_555  .      1_555  N
  NA1       AL1       O2              132.72(27)      1_555  .      1_555  N
  NA1       AL1       O5              100.76(25)      1_555  .      3_555  N
  NA1       AL1       O8               92.17(25)      1_555  .      1_555  N
  O1        AL1       O2              110.51(31)      1_555  .      1_555  N
  O1        AL1       O5              107.58(32)      1_555  .      3_555  N
  O1        AL1       O8              108.73(32)      1_555  .      1_555  N
  O2        AL1       O5              108.77(31)      1_555  .      3_555  N
  O2        AL1       O8              108.71(31)      1_555  .      1_555  N
  O5        AL1       O8              112.54(30)      3_555  .      1_555  N
  O3        SI2       O5              108.91(35)      1_565  .      1_555  N
  O3        SI2       O8              107.89(33)      1_565  .      1_555  N
  O3        SI2       C6                111.9(4)      1_565  .     -3_666  N
  O3        SI2       Na5               70.27(30)      1_565  .      2_555  N
  O5        SI2       O8              104.81(30)      1_555  .      1_555  N
  O5        SI2       C6              110.01(32)      1_555  .     -3_666  N
  O5        SI2       Na5              153.54(32)      1_555  .      2_555  N
  O8        SI2       C6              112.98(35)      1_555  .     -3_666  N
  O8        SI2       Na5               53.46(24)      1_555  .      2_555  N
  C6        SI2       Na5               93.91(20)     -3_666  .      2_555  N
  AL2       NA2       AL2              73.65(15)      1_555  .      3_445  N
  AL2       NA2       AL2              129.85(9)      1_555  .     -2_557  N
  AL2       NA2       AL2              129.85(9)      1_555  .     -4_557  N
  AL2       NA2       O7               22.86(20)      1_555  .      1_555  N
  AL2       NA2       O7               96.08(23)      1_555  .      3_445  N
  AL2       NA2       O7              111.19(23)      1_555  .     -2_557  N
  AL2       NA2       O7              117.01(22)      1_555  .     -4_557  N
  AL2       NA2       Na4              61.18(12)      1_555  .      1_445  N
  AL2       NA2       Na4             100.32(12)      1_555  .      3_555  N
  AL2       NA2       Na4             129.67(13)      1_555  .     -2_467  N
  AL2       NA2       Na4              70.40(12)      1_555  .     -4_647  N
  AL2       NA2       AL2              129.85(9)      3_445  .     -2_557  N
  AL2       NA2       AL2              129.85(9)      3_445  .     -4_557  N
  AL2       NA2       O7               96.08(23)      3_445  .      1_555  N
  AL2       NA2       O7               22.86(20)      3_445  .      3_445  N
  AL2       NA2       O7              117.01(22)      3_445  .     -2_557  N
  AL2       NA2       O7              111.19(23)      3_445  .     -4_557  N
  AL2       NA2       Na4             100.32(12)      3_445  .      1_445  N
  AL2       NA2       Na4              61.18(12)      3_445  .      3_555  N
  AL2       NA2       Na4              70.40(12)      3_445  .     -2_467  N
  AL2       NA2       Na4             129.67(13)      3_445  .     -4_647  N
  AL2       NA2       AL2              73.65(15)     -2_557  .     -4_557  N
  AL2       NA2       O7              117.01(22)     -2_557  .      1_555  N
  AL2       NA2       O7              111.19(23)     -2_557  .      3_445  N
  AL2       NA2       O7               22.86(20)     -2_557  .     -2_557  N
  AL2       NA2       O7               96.08(23)     -2_557  .     -4_557  N
  AL2       NA2       Na4              70.40(12)     -2_557  .      1_445  N
  AL2       NA2       Na4             129.67(13)     -2_557  .      3_555  N
  AL2       NA2       Na4              61.18(12)     -2_557  .     -2_467  N
  AL2       NA2       Na4             100.32(12)     -2_557  .     -4_647  N
  AL2       NA2       O7              111.19(23)     -4_557  .      1_555  N
  AL2       NA2       O7              117.01(22)     -4_557  .      3_445  N
  AL2       NA2       O7               96.08(23)     -4_557  .     -2_557  N
  AL2       NA2       O7               22.86(20)     -4_557  .     -4_557  N
  AL2       NA2       Na4             129.67(13)     -4_557  .      1_445  N
  AL2       NA2       Na4              70.40(12)     -4_557  .      3_555  N
  AL2       NA2       Na4             100.32(12)     -4_557  .     -2_467  N
  AL2       NA2       Na4              61.18(12)     -4_557  .     -4_647  N
  O7        NA2       O7                118.8(4)      1_555  .      3_445  N
  O7        NA2       O7              105.04(18)      1_555  .     -2_557  N
  O7        NA2       O7              105.04(18)      1_555  .     -4_557  N
  O7        NA2       Na4              59.58(24)      1_555  .      1_445  N
  O7        NA2       Na4             108.28(23)      1_555  .      3_555  N
  O7        NA2       Na4             146.64(24)      1_555  .     -2_467  N
  O7        NA2       Na4              50.02(23)      1_555  .     -4_647  N
  O7        NA2       O7              105.04(18)      3_445  .     -2_557  N
  O7        NA2       O7              105.04(18)      3_445  .     -4_557  N
  O7        NA2       Na4             108.28(23)      3_445  .      1_445  N
  O7        NA2       Na4              59.58(24)      3_445  .      3_555  N
  O7        NA2       Na4              50.02(23)      3_445  .     -2_467  N
  O7        NA2       Na4             146.64(24)      3_445  .     -4_647  N
  O7        NA2       O7                118.8(4)     -2_557  .     -4_557  N
  O7        NA2       Na4              50.02(23)     -2_557  .      1_445  N
  O7        NA2       Na4             146.64(24)     -2_557  .      3_555  N
  O7        NA2       Na4              59.58(24)     -2_557  .     -2_467  N
  O7        NA2       Na4             108.28(23)     -2_557  .     -4_647  N
  O7        NA2       Na4             146.64(24)     -4_557  .      1_445  N
  O7        NA2       Na4              50.02(23)     -4_557  .      3_555  N
  O7        NA2       Na4             108.28(23)     -4_557  .     -2_467  N
  O7        NA2       Na4              59.58(24)     -4_557  .     -4_647  N
  Na4       NA2       Na4             158.19(21)      1_445  .      3_555  N
  Na4       NA2       Na4               92.05(4)      1_445  .     -2_467  N
  Na4       NA2       Na4               92.05(4)      1_445  .     -4_647  N
  Na4       NA2       Na4               92.05(4)      3_555  .     -2_467  N
  Na4       NA2       Na4               92.05(4)      3_555  .     -4_647  N
  Na4       NA2       Na4             158.19(21)     -2_467  .     -4_647  N
  NA2       AL2       O3              130.25(28)      1_555  .      1_555  N
  NA2       AL2       O4              102.44(24)      1_555  .      1_555  N
  NA2       AL2       O6               92.41(25)      1_555  .      3_445  N
  NA2       AL2       O7               23.08(23)      1_555  .      1_555  N
  O3        AL2       O4              110.00(30)      1_555  .      1_555  N
  O3        AL2       O6              108.62(30)      1_555  .      3_445  N
  O3        AL2       O7              108.16(32)      1_555  .      1_555  N
  O4        AL2       O6              111.62(31)      1_555  .      3_445  N
  O4        AL2       O7              109.62(31)      1_555  .      1_555  N
  O6        AL2       O7              108.74(32)      3_445  .      1_555  N
  NA1       O1        AL1               132.8(4)      1_555  .      1_555  N
  SI1       O2        AL1               144.9(4)      1_555  .      1_555  N
  SI2       O3        AL2               147.4(5)      1_545  .      1_555  N
  SI1       O4        AL2               140.4(4)      1_555  .      1_555  N
  AL1       O5        SI2               143.8(4)      3_555  .      1_555  N
  SI1       O6        AL2               152.4(4)      1_555  .      3_445  N
  SI1       O6        Na5              105.06(32)      1_555  .      4_455  N
  AL2       O6        Na5              100.57(29)      3_445  .      4_455  N
  NA2       O7        AL2               134.1(4)      1_555  .      1_555  N
  AL1       O8        SI2               152.3(4)      1_555  .      1_555  N
  AL1       O8        Na5              111.47(34)      1_555  .      2_555  N
  SI2       O8        Na5               95.37(26)      1_555  .      2_555  N
  C1        C1        C3               119.45(6)     -1_666  .     -1_666  N
  C1        C1        C7             119.308(33)     -1_666  .      1_555  N
  C3        C1        C7             120.785(20)     -1_666  .      1_555  N
  C2        C2        C4               119.23(4)     -1_476  .     -1_466  N
  C2        C2        C8             118.971(34)     -1_476  .      1_555  N
  C4        C2        C8             121.670(12)     -1_466  .      1_555  N
  C1        C3        C5             120.307(24)     -1_666  .      1_555  N
  C2        C4        C6             117.558(14)     -1_466  .      1_555  N
  SI1       C5        C3              109.33(12)     -3_666  .      1_555  N
  SI1       C5        C9              130.33(12)     -3_666  .      1_555  N
  C3        C5        C9            119.9197(11)      1_555  .      1_555  N
  SI2       C6        C4              125.32(12)     -3_556  .      1_555  N
  SI2       C6        C10             113.52(14)     -3_556  .      1_545  N
  C4        C6        C10              119.81(9)      1_555  .      1_545  N
  C1        C7        C9             119.5900(7)      1_555  .      1_555  N
  C2        C8        C10            119.9845(4)      1_555  .      1_555  N
  C5        C9        C7           119.59540(30)      1_555  .      1_555  N
  C6        C10       C8               119.27(9)      1_565  .      1_555  N
  NA2       Na4       Na4             167.51(17)      1_665  .      3_655  N
  NA2       Na4       W1                 87.5(4)      1_665  .      2_655  N
  NA2       Na4       Na5              118.41(27)      1_665  .      2_655  N
  NA2       Na4       Na5              143.54(24)      1_665  .      4_555  N
  NA2       Na4       W2                109.9(7)      1_665  .     -3_666  N
  NA2       Na4       W3                 66.7(5)      1_665  .     -3_666  N
  Na4       Na4       W1                 80.0(4)      3_655  .      2_655  N
  Na4       Na4       Na5               69.75(22)      3_655  .      2_655  N
  Na4       Na4       Na5               48.67(17)      3_655  .      4_555  N
  Na4       Na4       W2                 70.6(6)      3_655  .     -3_666  N
  Na4       Na4       W3                116.0(5)      3_655  .     -3_666  N
  W1        Na4       Na5                124.2(4)      2_655  .      2_655  N
  W1        Na4       Na5                127.6(5)      2_655  .      4_555  N
  W1        Na4       W2                 91.6(7)      2_655  .     -3_666  N
  W1        Na4       W3                103.1(7)      2_655  .     -3_666  N
  Na5        Na4       Na5               37.25(23)      2_655  .      4_555  N
  Na5        Na4       W2                118.8(8)      2_655  .     -3_666  N
  Na5        Na4       W3                132.0(7)      2_655  .     -3_666  N
  Na5        Na4       W2                 81.7(7)      4_555  .     -3_666  N
  Na5        Na4       W3                107.9(6)      4_555  .     -3_666  N
  W2        Na4       W3                 45.5(6)     -3_666  .     -3_666  N
  SI2       Na5        O6               81.21(19)      4_454  .      2_554  N
  SI2       Na5        O8               31.17(10)      4_454  .      4_454  N
  SI2       Na5        Na4             122.54(29)      4_454  .      2_544  N
  SI2       Na5        Na4             109.52(26)      4_454  .      4_464  N
  SI2       Na5        Na5                155.6(6)      4_454  .      3_455  N
  O6        Na5        O8              111.76(22)      2_554  .      4_454  N
  O6        Na5        Na4               131.9(4)      2_554  .      2_544  N
  O6        Na5        Na4              71.33(31)      2_554  .      4_464  N
  O6        Na5        Na5                120.3(6)      2_554  .      3_455  N
  O8        Na5        Na4              95.65(31)      4_454  .      2_544  N
  O8        Na5        Na4               112.8(4)      4_454  .      4_464  N
  O8        Na5        Na5                127.6(7)      4_454  .      3_455  N
  Na4       Na5        Na4              61.58(29)      2_544  .      4_464  N
  Na4       Na5        Na5               53.16(22)      2_544  .      3_455  N
  Na4       Na5        Na5               89.58(29)      4_464  .      3_455  N

# Powder diffraction data for histogram  1
#==============================================================================
# INSTRUMENT CHARACTERIZATION

_exptl_special_details
; ?
;

# if regions of the data are excluded, the reason(s) are supplied here:
_pd_proc_info_excluded_regions
; ?
;

# The following item is used to identify the equipment used to record
# the powder pattern when the diffractogram was measured at a laboratory
# other than the authors' home institution, e.g. when neutron or synchrotron
# radiation is used.

_pd_instr_location
; ?
;
_pd_calibration_special_details           # description of the method used
                                          # to calibrate the instrument
; ?
;

_diffrn_ambient_temperature       100
_diffrn_source                    syncrhotron
_diffrn_source_target             ?
_diffrn_source_type               ?
_diffrn_measurement_device_type   ?
_diffrn_detector                  ?
_diffrn_detector_type             ?       # make or model of detector

_pd_meas_scan_method              ?       # options are 'step', 'cont',
                                          # 'tof', 'fixed' or
                                          # 'disp' (= dispersive)
_pd_meas_special_details
;  ?
;

# The following two items identify the program(s) used (if appropriate).
_computing_data_collection        ?
_computing_data_reduction         ?

# Describe any processing performed on the data, prior to refinement.
# For example: a manual Lp correction or a precomputed absorption correction
_pd_proc_info_data_reduction      ?

# The following item is used for angular dispersive measurements only.

_diffrn_radiation_monochromator   ?

# The following items are used to define the size of the instrument.
# Not all distances are appropriate for all instrument types.

_pd_instr_dist_src/mono           ?
_pd_instr_dist_mono/spec          ?
_pd_instr_dist_src/spec           ?
_pd_instr_dist_spec/anal          ?
_pd_instr_dist_anal/detc          ?
_pd_instr_dist_spec/detc          ?

# 10. Specimen size and mounting information

# The next three fields give the specimen dimensions in mm.  The equatorial
# plane contains the incident and diffracted beam.

_pd_spec_size_axial               ?       # perpendicular to
                                          # equatorial plane

_pd_spec_size_equat               ?       # parallel to
                                          # scattering vector
                                          # in transmission

_pd_spec_size_thick               ?       # parallel to
                                          # scattering vector
                                          # in reflection

_pd_spec_mounting                         # This field should be
                                          # used to give details of the
                                          # container.
; ?
;

_pd_spec_mount_mode               ?       # options are 'reflection'
                                          # or 'transmission'

_pd_spec_shape                    ?       # options are 'cylinder'
                                          # 'flat_sheet' or 'irregular'


loop_ _atom_type_symbol
      _atom_type_number_in_cell
      _atom_type_scat_dispersion_real
      _atom_type_scat_dispersion_imag
      _atom_type_scat_Cromer_Mann_a1
      _atom_type_scat_Cromer_Mann_a2
      _atom_type_scat_Cromer_Mann_a3
      _atom_type_scat_Cromer_Mann_a4
      _atom_type_scat_Cromer_Mann_b1
      _atom_type_scat_Cromer_Mann_b2
      _atom_type_scat_Cromer_Mann_b3
      _atom_type_scat_Cromer_Mann_b4
      _atom_type_scat_Cromer_Mann_c
      _atom_type_scat_source
  Si        16.0    0.000    0.000
 6.29150 2.43860 3.03530 32.3337 1.98910 0.67850 1.54100 81.6937 1.14070 
  International_Tables_Vol_C
  Na        21.642    0.000    0.000
 4.76260 3.28500 3.17360 8.84220 1.26740 0.31360 1.11280 129.424 0.67600 
  International_Tables_Vol_C
  Al        16.0    0.000    0.000
 6.42020 3.03870 1.90020 0.74260 1.59360 31.5472 1.96460 85.0886 1.11510 
  International_Tables_Vol_C
  O         79.382    0.000    0.000
 3.04850 13.2771 2.28680 5.70110 1.54630 0.32390 0.86700 32.9089 0.25080 
  International_Tables_Vol_C
  C         80.0    0.000    0.000
 2.31000 20.8439 1.02000 10.2075 1.58860 0.56870 0.86500 51.6512 0.21560 
  International_Tables_Vol_C
_diffrn_radiation_probe                x-ray
_diffrn_radiation_polarisn_ratio       1.0
_diffrn_radiation_wavelength           0.4959
_diffrn_radiation_type                 Synchrotron
_pd_proc_ls_prof_R_factor              0.0511
_pd_proc_ls_prof_wR_factor             0.0705
_pd_proc_ls_prof_wR_expected           0.0120
_refine_ls_R_Fsqd_factor               0.09042

_pd_proc_ls_background_function
;   GSAS Background function number 1 with 30 terms.
 Shifted Chebyshev function of 1st kind
      1:    145.824     2:   -75.5264     3:    22.9705     4:   -8.47272    
      5:    12.1758     6:   -14.5345     7:    21.1140     8:   -28.6950    
      9:    23.8747    10:   -10.5445    11:    1.44757    12:    1.70300    
     13:  -0.887153    14:   -2.67464    15:    6.77570    16:   -7.41948    
     17:    4.14962    18:  -0.473029    19:   0.397102    20:   -1.50993    
     21:   0.525896    22:    2.45472    23:   -3.57698    24:    1.96831    
     25:    1.26774    26:   -2.43381    27:    1.05203    28:    4.01658    
     29:   -5.92351    30:    3.15977    
;

_exptl_absorpt_process_details
;   GSAS Absorption/surface roughness correction: function number 0
 No correction is applied.
;
_exptl_absorpt_correction_T_min        1.00000
_exptl_absorpt_correction_T_max        1.00000
# Extinction

# start Validation Reply Form
_vrf_SHFSU01_ECS-13_publ
;
PROBLEM: The absolute value of parameter shift to su ratio > 0.20
RESPONSE: In the case of complex structure refined with X-ray powder diffraction data, even collected in high resolution mode, once all the parameters are let to refine reaching
the full convergence of the refinement is very difficult. We are confident that additional refinement cycles will not improve the quality of the same.
;
_vrf_PLAT080_ECS-13_publ
;
PROBLEM: Maximum Shift/Error ............................       0.93       
RESPONSE: see previour response
;
_vrf_PLAT731_ECS-13_publ
;
PROBLEM: Bond    Calc   1.4214(6), Rep  1.42159(2) ......         10 su-Rat
RESPONSE: since the data reported in the cif file are directly calculated by the software GSAS we can suppose that the problem noticed is most likely related to the bond 
restrained applied on the C-C during the refinement.
;
# end Validation Reply Form


#--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--#
