#------------------------------------------------------------------------------
#$Date: 2016-02-16 02:10:39 +0100 (mar 16 de feb de 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/81/7018192.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7018192
loop_
_publ_author_name
'Yang, Tao'
'Petricek, Vaclav'
'Wan, Wei'
'Wei, Zidong'
'Sun, Junliang'
_publ_section_title
;
 Mullite-derivative Bi(2)Mn(x)Al(7-x)O(14) (x∼ 1): structure
 determination by powder X-ray diffraction from a multi-phase sample.
;
_journal_issue                   10
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              2884
_journal_page_last               2889
_journal_paper_doi               10.1039/c2dt11855f
_journal_volume                  41
_journal_year                    2012
_chemical_formula_moiety         Al11.82Bi4Mn2.18O28
_chemical_formula_sum            'Al11.82 Bi4 Mn2.18 O28'
_chemical_formula_weight         1722.48
_chemical_name_common            Bi2MnAl6O14
_chemical_name_systematic        ' Bi2MnAl6O14'
_space_group_IT_number           55
_symmetry_cell_setting           orthorhombic
_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                   7.603340(70)
_cell_length_b                   8.210910(73)
_cell_length_c                   8.539050(74)
_cell_measurement_temperature    293
_cell_volume                     533.096(8)
_computing_structure_refinement  TOPAS
_computing_structure_solution    superflip
_diffrn_ambient_temperature      293
_diffrn_measurement_device_type  'X'Pert PRO'
_diffrn_radiation_monochromator  Ge
_diffrn_radiation_type           CuK\a1
_diffrn_radiation_wavelength     1.540596
_exptl_absorpt_coefficient_mu    79.815
_exptl_crystal_colour            brown
_pd_instr_location               ' ?'
_pd_meas_2theta_range_inc        0.013
_pd_meas_2theta_range_max        109.987
_pd_meas_2theta_range_min        8.002
_pd_meas_number_of_points        7846
_pd_proc_2theta_range_inc        0.013
_pd_proc_2theta_range_max        109.987
_pd_proc_2theta_range_min        8.002
_pd_proc_ls_pref_orient_corr     ' ?'
_pd_proc_ls_prof_R_factor        5.183
_pd_proc_ls_prof_wR_expected     2.903
_pd_proc_ls_prof_wR_factor       7.028
_pd_proc_wavelength              1.540596
_pd_spec_mounting                ' ?'
_pd_spec_mount_mode              reflection
_pd_spec_shape                   flat_sheet
_refine_ls_number_parameters     62
_refine_ls_number_reflns         366
_refine_ls_number_restraints     0
_refine_ls_R_I_factor            1.958
_cod_data_source_file            c2dt11855f.txt
_cod_data_source_block           Bi2MnAl6O14
_cod_original_cell_volume        533.0958(82)
_cod_original_formula_sum        Al11.82Bi4Mn2.18O28
_cod_database_code               7018192
loop_
_symmetry_equiv_pos_as_xyz
'-x, -y, -z'
'-x, -y, z'
'-x+1/2, y+1/2, -z'
'-x+1/2, y+1/2, z'
'x, y, -z'
'x, y, z'
'x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_B_iso_or_equiv
Bi Bi 4 0.83873(12) 0.166360(99) 0 1 0.921(50)
Mn1 Mn 2 0.5 0 0.5 0.579(18) 1.21(19)
Al1 Al 2 0.5 0 0.5 0.421(18) 1.21(19)
Mn2 Mn 8 0.14625(59) 0.15199(47) 0.32484(32) 0.0116(87) 0.41(12)
Al2 Al 8 0.14625(59) 0.15199(47) 0.32484(32) 0.9884(87) 0.41(12)
Mn3 Mn 4 0.5 0 0.17130(57) 0.161(14) 0.84(17)
Al3 Al 4 0.5 0 0.17130(57) 0.839(14) 0.84(17)
O1 O 4 0.3602(16) 0.0639(12) 0 1 0.42(11)
O2 O 8 0.6487(12) 0.92474(81) 0.33187(71) 1 0.42(11)
O3 O 8 0.8703(10) 0.71092(82) 0.83030(67) 1 0.42(11)
O4 O 4 0.3995(15) 0.7446(12) 0.5 1 0.42(11)
O5 O 4 0.5 0.5 0.2727(11) 1 0.42(11)
