data_global
_chemical_name_mineral 'Ludwigite'
loop_
_publ_author_name
'Brovkin A A'
'Rozhdestvenskaya I V'
'Rykova E A'
_journal_name_full 'Crystallography Reports'
_journal_volume 47 
_journal_year 2002
_journal_page_first 412
_journal_page_last 414
_publ_section_title
;
 Cation distribution in the structure of titanium-containing ludwigite
 Note: to be the mineral azoproite, Ti+Mg must be greater than Fe3+ in M4 site
 Note: Uiso values have been divided by 100
;
_database_code_amcsd 0018467
_chemical_compound_source 'Tazheran massif'
_chemical_formula_sum 'Mg3.976 Fe1.404 Ti.42 Al.2 B2 O10'
_cell_length_a 9.260
_cell_length_b 12.294
_cell_length_c 3.0236
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_volume 344.214
_exptl_crystal_density_diffrn      3.687
_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
MgM1   0.00000   0.00000   0.50000   1.00000   0.00620
MgM2   0.00120   0.28057   0.50000   1.00000   0.00570
Fe2+M3   0.50000   0.00000   0.00000   0.32400   0.00410
MgM3   0.50000   0.00000   0.00000   0.67600   0.00410
Fe3+M4   0.23823   0.11540   0.00000   0.47000   0.00676
Ti4+M4   0.23823   0.11540   0.00000   0.21000   0.00676
MgM4   0.23823   0.11540   0.00000   0.15000   0.00676
AlM4   0.23823   0.11540   0.00000   0.10000   0.00676
Fe2+M4   0.23823   0.11540   0.00000   0.07000   0.00676
B   0.27460   0.36020   0.00000   1.00000   0.00590
O1   0.34990   0.45710   0.00000   1.00000   0.00650
O2   0.10950   0.14290   0.50000   1.00000   0.00840
O3   0.12440   0.35810   0.00000   1.00000   0.00720
O4   0.38380   0.07620   0.50000   1.00000   0.00950
O5   0.34970   0.26240   0.00000   1.00000   0.00690