data_global
_chemical_name_mineral 'Ludwigite'
loop_
_publ_author_name
'Biryukov Y P'
'Zinnatullin A L'
'Levashova I O'
'Shablinskii A P'
'Bubnova R S'
'Vagizov F G'
'Ugolkov V L'
'Filatov S K'
'Pekov I V'
_journal_name_full 'Acta Crystallographica, Section B'
_journal_volume 79 
_journal_year 2023
_journal_page_first 
_journal_page_last S2052520623006455
_publ_section_title
;
 Crystal structure refinement, low- and high-temperature X-ray diffraction
 and Mossbauer spectroscopy study of the oxoborate ludwigite from the Iten'yurginskoe deposit
;
_database_code_amcsd 0021228
_chemical_compound_source 'Iten'yurginskoe, Eastern Chukotka, Russia'
_chemical_formula_sum 'Mg3.473 Fe2.367 Al.16 B2 O10'
_cell_length_a 9.2532
_cell_length_b 12.3025
_cell_length_c 3.0256
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_volume 344.427
_exptl_crystal_density_diffrn      3.881
_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
Mg1   0.00000   0.00000   0.00000   1.00000   0.00770
Mg2   0.50000   0.00000   0.50000   0.47700   0.00890
Fe2   0.50000   0.00000   0.50000   0.52300   0.00890
Mg3   0.00210   0.27960   0.00000   0.97800   0.01010
Fe3   0.00210   0.27960   0.00000   0.02200   0.01010
Fe4   0.73942   0.38552   0.50000   0.90000   0.00650
Mg4   0.73942   0.38552   0.50000   0.02000   0.00650
Al4   0.73942   0.38552   0.50000   0.08000   0.00650
B   0.27330   0.35880   0.50000   1.00000   0.01000
O1   0.84990   0.04420   0.50000   1.00000   0.01000
O2   0.38430   0.07690   0.00000   1.00000   0.01200
O3   0.62530   0.14180   0.50000   1.00000   0.01100
O4   0.11040   0.14190   0.00000   1.00000   0.01100
O5   0.34980   0.26240   0.50000   1.00000   0.00800
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
Mg1 0.01000 0.00800 0.00500 -0.00100 0.00000 0.00000
Mg2 0.01340 0.00550 0.00770 -0.00050 0.00000 0.00000
Fe2 0.01340 0.00550 0.00770 -0.00050 0.00000 0.00000
Mg3 0.01200 0.00900 0.00940 0.00110 0.00000 0.00000
Fe3 0.01200 0.00900 0.00940 0.00110 0.00000 0.00000
Fe4 0.00510 0.00750 0.00710 0.00210 0.00000 0.00000
Mg4 0.00510 0.00750 0.00710 0.00210 0.00000 0.00000
Al4 0.00510 0.00750 0.00710 0.00210 0.00000 0.00000
B 0.02400 0.00600 0.00100 -0.00400 0.00000 0.00000
O1 0.00600 0.01200 0.01200 0.00200 0.00000 0.00000
O2 0.01400 0.00700 0.01600 0.00300 0.00000 0.00000
O3 0.00800 0.01500 0.01000 -0.00400 0.00000 0.00000
O4 0.01600 0.00700 0.00900 0.00000 0.00000 0.00000
O5 0.01100 0.00900 0.00600 -0.00300 0.00000 0.00000