data_global
_chemical_name_mineral 'Kotoite'
loop_
_publ_author_name
'Effenberger H'
'Pertlik F'
_journal_name_full 'Zeitschrift fur Kristallographie'
_journal_volume 166 
_journal_year 1984
_journal_page_first 129
_journal_page_last 140
_publ_section_title
;
 Verfeinerung der kristallstrukturen der isotypen verbindungen
 M3(BO3)2 mit M=Mg, Co und Ni (strukturtyp: kotoit)
;
_database_code_amcsd 0010864
_chemical_compound_source 'Synthetic'
_chemical_formula_sum 'Mg3 B2 O6'
_cell_length_a 5.398
_cell_length_b 8.416
_cell_length_c 4.497
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_volume 204.297
_exptl_crystal_density_diffrn      3.097
_symmetry_space_group_name_H-M 'P n m n'
loop_
_space_group_symop_operation_xyz
  'x,y,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,1/2-z'
  '1/2-x,1/2-y,1/2+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_U_iso_or_equiv
MgM1   0.00000   0.00000   0.00000   0.00633
MgM2   0.00000   0.31280   0.50000   0.00583
B   0.25460   0.00000   0.54530   0.00532
O1   0.32220   0.00000   0.25020   0.00519
O2   0.20450   0.13870   0.70290   0.00608
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
MgM1 0.00487 0.00682 0.00738 0.00000 0.00111 0.00000
MgM2 0.00561 0.00466 0.00727 0.00000 0.00049 0.00000
B 0.00074 0.00682 0.00830 0.00000 -0.00234 0.00000
O1 0.00384 0.00466 0.00686 0.00000 -0.00086 0.00000
O2 0.00605 0.00431 0.00820 0.00023 0.00061 -0.00038