data_global
_chemical_name_mineral 'Berborite'
loop_
_publ_author_name
'Giuseppetti G'
'Mazzi F'
'Tadini C'
'Larsen A O'
'Asheim A'
'Raade G'
_journal_name_full 'Neues Jahrbuch fur Mineralogie, Abhandlungen'
_journal_volume 162 
_journal_year 1990
_journal_page_first 101
_journal_page_last 116
_publ_section_title
;
 Berborite polytypes
 Sample: 1T polytype
 Note: anisoU's from ICSD
;
_database_code_amcsd 0014716
_chemical_compound_source 'Saga I larvikite quarry, Morje, Porgrunn, Tvelan District, Norway'
_chemical_formula_sum 'Be2 B O5 H3'
_cell_length_a 4.434
_cell_length_b 4.434
_cell_length_c 5.334
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 120
_cell_volume 90.819
_exptl_crystal_density_diffrn      2.045
_symmetry_space_group_name_H-M 'P 3'
loop_
_space_group_symop_operation_xyz
  'x,y,z'
  '-y,x-y,z'
  '-x+y,-x,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
BeA   0.66667   0.33333   0.60850   1.00000   0.00836
BeB   0.33333  -0.33333   0.40300   1.00000   0.00836
B   0.00000   0.00000   0.50000   1.00000   0.00735
O1   0.30890  -0.00010   0.50000   1.00000   0.00937
O2A   0.66667   0.33333   0.90890   1.00000   0.01874
O2B   0.33333   0.66667   0.09240   1.00000   0.02039
HA  -0.43800   0.42700   0.98300   0.33333   0.04433
HB   0.45900  -0.44400   0.02000   0.66667   0.04433
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
BeA 0.00660 0.00660 0.01184 0.00330 0.00000 0.00000
BeB 0.00680 0.00680 0.01146 0.00340 0.00000 0.00000
B 0.00499 0.00499 0.01215 0.00249 0.00000 0.00000
O1 0.00442 0.00502 0.01879 0.00249 -0.00065 -0.00124
O2A 0.02275 0.02275 0.01071 0.01138 0.00000 0.00000
O2B 0.02533 0.02533 0.01059 0.01267 0.00000 0.00000