#------------------------------------------------------------------------------
#$Date: 2017-09-27 17:05:35 +0200 (Wed 27 de Sep de 2017) $
#$Revision: 201373 $
#$URL: svn://www.crystallography.net/cod/cif/2/31/07/2310786.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2310786
loop_
_publ_author_name
'Birkenstock, Johannes'
'Petříček, Václav'
'Pedersen, Bjoern'
'Schneider, Hartmut'
'Fischer, Reinhard X.'
_publ_section_title
;
 The modulated average structure of mullite.
;
_journal_coden_ASTM              ACSBDA
_journal_coeditor_code           WF5116
_journal_issue                   3
_journal_name_full
;
 Acta Crystallographica, Section B: Structural Science, Crystal Engineering
 and Materials
;
_journal_page_first              358
_journal_page_last               368
_journal_paper_doi               10.1107/S205252061500757X
_journal_volume                  71
_journal_year                    2015
_chemical_formula_sum            'Al4.78 O9.61 Si1.22'
_chemical_formula_weight         317
_chemical_name_systematic        ' ?'
_space_group_IT_number           55
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      55
_symmetry_space_group_name_Hall  '-P 2 2ab'
_symmetry_space_group_name_H-M   'P b a m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            1
_cell_length_a                   7.5757
_cell_length_b                   7.6651
_cell_length_c                   2.885
_cell_measurement_temperature    293
_cell_volume                     167.528
_diffrn_ambient_temperature      293
_diffrn_detector                 MAR345
_diffrn_measured_fraction_theta_full 0.97
_diffrn_measured_fraction_theta_max 0.71
_diffrn_measurement_device       'four-cycle diffractometer'
_diffrn_measurement_device_type  'Eulerian cradle'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          neutron
_diffrn_radiation_type           X-ray
_diffrn_radiation_wavelength     1.0408
_diffrn_reflns_av_unetI/netI     0.0265
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       4
_diffrn_reflns_limit_l_min       -4
_diffrn_reflns_number            1545
_diffrn_reflns_theta_full        26.84
_diffrn_reflns_theta_max         58.54
_diffrn_reflns_theta_min         5.54
_exptl_absorpt_coefficient_mu    0.00044
_exptl_absorpt_correction_T_max  0.998
_exptl_absorpt_correction_T_min  0.997
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    3.141
_exptl_crystal_description       'almost a cube'
_exptl_crystal_F_000             156
_exptl_crystal_size_max          4
_exptl_crystal_size_mid          4
_exptl_crystal_size_min          4
_refine_diff_density_max         1.12
_refine_diff_density_min         -0.69
_refine_ls_extinction_method
'B-C type 1 Lorentzian anisotropic (Becker & Coppens, 1975)'
_refine_ls_goodness_of_fit_gt    2.68
_refine_ls_goodness_of_fit_ref   2.68
_refine_ls_number_constraints    16
_refine_ls_number_parameters     47
_refine_ls_number_reflns         1534
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0504
_refine_ls_R_factor_gt           0.0497
_refine_ls_shift/su_max          0.0070
_refine_ls_shift/su_mean         0.0010
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     w=1/(σ²(F)+0.0004F²)
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_gt          0.0668
_refine_ls_wR_factor_ref         0.0671
_reflns_number_gt                1516
_reflns_number_total             1534
_reflns_threshold_expression     I>3σ(I)
_cod_data_source_file            wf5116sup1.cif
_cod_data_source_block           II
_cod_original_cell_volume        167.5276
_cod_original_sg_symbol_Hall     '-P -2xab;-2yab;-2z'
_cod_database_code               2310786
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,-y,z
3 -x+1/2,y+1/2,-z
4 x+1/2,-y+1/2,-z
5 -x,-y,-z
6 x,y,-z
7 x+1/2,-y+1/2,z
8 -x+1/2,y+1/2,z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_adp_type
_atom_site_U_iso_or_equiv
_atom_site_site_symmetry_multiplicity
_atom_site_occupancy
_atom_site_calc_flag
Al1 Al 0 0 0 Uani 0.0045(3) 2 1 d
Al2 Al 0.14897(9) 0.34022(13) 0.5 Uani 0.0049(3) 4 0.56(5) d
Si2 Si 0.14897(9) 0.34022(13) 0.5 Uani 0.0049(3) 4 0.24(5) d
Al3 Al 0.2619(4) 0.2066(4) 0.5 Uani 0.0054(9) 4 0.13(5) d
Si3 Si 0.2619(4) 0.2066(4) 0.5 Uani 0.0054(9) 4 0.06(5) d
O1 O 0.35845(5) 0.42238(8) 0.5 Uani 0.0111(2) 4 1 d
O2 O 0.12734(5) 0.21852(7) 0 Uani 0.0116(2) 4 1 d
O3 O 0.5 0 0.5 Uani 0.0194(16) 2 0.42(2) d
O4 O 0.4496(11) 0.0518(9) 0.5 Uani 0.0072(9) 4 0.195(8) d
loop_
_atom_site_aniso_label
_atom_site_aniso_type_symbol
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
Al1 Al 0.0056(4) 0.0065(4) 0.0013(5) 0.0011(3) 0 0
Al2 Al 0.0038(4) 0.0081(5) 0.0029(5) -0.0013(2) 0 0
Si2 Si 0.0038(4) 0.0081(5) 0.0029(5) -0.0013(2) 0 0
Al3 Al 0.0016(14) 0.0091(13) 0.0055(19) 0.0014(10) 0 0
Si3 Si 0.0016(14) 0.0091(13) 0.0055(19) 0.0014(10) 0 0
O1 O 0.0116(4) 0.0199(4) 0.0018(4) -0.00831(17) 0 0
O2 O 0.0131(3) 0.0138(4) 0.0078(4) -0.00698(15) 0 0
O3 O 0.018(3) 0.018(4) 0.0224(13) -0.006(3) 0 0
O4 O 0.0094(18) 0.0047(15) 0.0073(12) -0.0002(11) 0 0
loop_
_atom_type_symbol
_atom_type_scat_length_neutron
_atom_type_scat_source
Al 3.449 International_Tables_Vol_C
Si 4.149 International_Tables_Vol_C
O 5.803 International_Tables_Vol_C
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
Al1 O1 3_545 1.8933(3)
Al1 O1 3_546 1.8933(3)
Al1 O1 4_455 1.8933(3)
Al1 O1 4_456 1.8933(3)
Al1 O4 . 1.9331(5)
Al1 O4 2_555 1.9331(5)
Al2 Al3 . 1.334(3)
Al2 Si3 . 1.334(3)
Al2 O1 . 1.7078(9)
Al2 O2 3_556 1.6680(9)
Al2 O3 3_556 1.790(3)
Al2 O3 4_456 1.705(3)
Al2 O4 . 1.7243(6)
Al2 O4 1_556 1.7243(6)
Si2 Al3 . 1.334(3)
Si2 Si3 . 1.334(3)
Si2 O1 . 1.7078(9)
Si2 O2 3_556 1.6680(9)
Si2 O3 3_556 1.790(3)
Si2 O3 4_456 1.705(3)
Si2 O4 . 1.7243(6)
Si2 O4 1_556 1.7243(6)
Al3 O1 . 1.808(4)
Al3 O1 3_546 2.362(4)
Al3 O2 . 2.398(3)
Al3 O3 . 1.879(4)
Al3 O4 . 1.7699(17)
Al3 O4 1_556 1.7699(17)
Si3 O1 . 1.808(4)
Si3 O1 3_546 2.362(4)
Si3 O2 . 2.398(3)
Si3 O3 . 1.879(4)
Si3 O4 . 1.7699(17)
Si3 O4 1_556 1.7699(17)
O1 O1 2_665 2.4525(7)
O3 O3 2_655 1.045(4)
loop_
_refine_ls_extinction_coef
-0.014(5)
-0.026(2)
-0.0078(8)
-0.008(2)
-0.001(1)
-0.0009(7)
