data_global
_chemical_name_mineral 'Azoproite'
loop_
_publ_author_name
'Biryukov Y P'
'Zinnatullin A L'
'Levashova I O'
'Shablinskii A P'
'Cherosov M A'
'Bubnova R S'
'Vagizov F G'
'Krzhizhanovskaya M G'
'Filatov S K'
'Shilovskikh V V'
'Pekov I V'
_journal_name_full 'Acta Crystallographica, Section B'
_journal_volume 78 
_journal_year 2022
_journal_page_first 809
_journal_page_last 816
_publ_section_title
;
 X-ray diffraction and Mossbauer spectroscopy study of oxoborate azoproite
 (Mg,Fe2+)2(Fe3+,Ti,Mg,Al)O2(BO3): an in situ temperature-dependent investigation
 (5 <= T <= 1650 K)
;
_database_code_amcsd 0021213
_chemical_compound_source 'Tazheran massif, Siberia, Russia'
_chemical_formula_sum 'Fe.45 Ti.3 Al.1 Mg2.15 B O5'
_cell_length_a 9.2460
_cell_length_b 12.2731
_cell_length_c 3.0092
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_volume 341.475
_exptl_crystal_density_diffrn      3.604
_symmetry_space_group_name_H-M 'P b a m'
loop_
_space_group_symop_operation_xyz
  'x,y,z'
  '1/2+x,1/2-y,z'
  '1/2-x,1/2+y,-z'
  '1/2-x,1/2+y,z'
  '1/2+x,1/2-y,-z'
  'x,y,-z'
  '-x,-y,z'
  '-x,-y,-z'
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_U_iso_or_equiv
Fe4   0.73794   0.38401   0.50000   0.40000   0.00900
Ti4   0.73794   0.38401   0.50000   0.30000   0.00900
Al4   0.73794   0.38401   0.50000   0.10000   0.00900
Mg2   0.50000   0.00000   0.50000   1.00000   0.01370
Mg3   0.00090   0.28056   0.00000   0.95000   0.01620
Fe3*   0.00090   0.28056   0.00000   0.05000   0.01620
Mg4   0.73794   0.38401   0.50000   0.20000   0.00900
Mg1   0.00000   0.00000   0.00000   1.00000   0.00300
B   0.27350   0.36080   0.50000   1.00000   0.00820
O1   0.85030   0.04230   0.50000   1.00000   0.00900
O2   0.38320   0.07570   0.00000   1.00000   0.01090
O3   0.62480   0.14200   0.50000   1.00000   0.00970
O4   0.10890   0.14320   0.00000   1.00000   0.01010
O5   0.34950   0.26280   0.50000   1.00000   0.00930
loop_
_atom_site_aniso_label
_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
Fe4 0.00870 0.00920 0.00910 0.00100 0.00000 0.00000
Ti4 0.00870 0.00920 0.00910 0.00100 0.00000 0.00000
Al4 0.00870 0.00920 0.00910 0.00100 0.00000 0.00000
Mg2 0.01240 0.01410 0.01460 0.00130 0.00000 0.00000
Mg3 0.01570 0.01550 0.01740 -0.00080 0.00000 0.00000
Fe3' 0.01570 0.01550 0.01740 -0.00080 0.00000 0.00000
Mg4 0.00870 0.00920 0.00910 0.00100 0.00000 0.00000
Mg1 0.00440 0.00200 0.00260 -0.00010 0.00000 0.00000
B 0.00700 0.01020 0.00720 0.00240 0.00000 0.00000
O1 0.00830 0.00960 0.00900 -0.00020 0.00000 0.00000
O2 0.00790 0.01030 0.01460 0.00050 0.00000 0.00000
O3 0.00850 0.00980 0.01070 0.00090 0.00000 0.00000
O4 0.00940 0.00670 0.01410 0.00070 0.00000 0.00000
O5 0.00880 0.00770 0.01140 -0.00050 0.00000 0.00000