data_global
_chemical_name_mineral 'Sinhalite'
loop_
_publ_author_name
'Hayward C L'
'Angel R J'
'Ross N L'
_journal_name_full 'European Journal of Mineralogy'
_journal_volume 6 
_journal_year 1994
_journal_page_first 313
_journal_page_last 321
_publ_section_title
;
 The structural redetermination and crystal chemistry
 of sinhalite, MgAlBO4
;
_database_code_amcsd 0006536
_chemical_formula_sum 'Al1.05 Mg.92 Fe.015 B O4'
_cell_length_a 4.3320
_cell_length_b 9.8819
_cell_length_c 5.6813
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_volume 243.207
_exptl_crystal_density_diffrn      3.450
_symmetry_space_group_name_H-M 'P b n m'
loop_
_space_group_symop_operation_xyz
  'x,y,z'
  'x,y,1/2-z'
  '-x,-y,1/2+z'
  '1/2+x,1/2-y,1/2+z'
  '1/2-x,1/2+y,1/2-z'
  '1/2-x,1/2+y,z'
  '1/2+x,1/2-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
AlM1   0.00000   0.00000   0.00000   1.00000   0.00507
AlM2  -0.01468   0.27606   0.25000   0.05000   0.00519
MgM2  -0.01468   0.27606   0.25000   0.92000   0.00519
FeM2  -0.01468   0.27606   0.25000   0.01500   0.00519
B   0.40850   0.08740   0.25000   1.00000   0.00545
O1   0.74100   0.08063   0.25000   1.00000   0.00557
O2   0.25660   0.44414   0.25000   1.00000   0.00519
O3   0.26470   0.14876   0.03850   1.00000   0.00557
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
AlM1 0.00561 0.00510 0.00441 -0.00059 -0.00062 -0.00003
AlM2 0.00589 0.00465 0.00507 0.00015 0.00000 0.00000
MgM2 0.00589 0.00465 0.00507 0.00015 0.00000 0.00000
FeM2 0.00589 0.00465 0.00507 0.00015 0.00000 0.00000
B 0.00551 0.00495 0.00605 -0.00043 0.00000 0.00000
O1 0.00485 0.00628 0.00540 0.00000 0.00000 0.00000
O2 0.00589 0.00450 0.00523 -0.00022 0.00000 0.00000
O3 0.00618 0.00524 0.00523 -0.00033 -0.00025 0.00071