data_global
_chemical_name_mineral 'Montebrasite'
loop_
_publ_author_name
'Groat L A'
'Chakoumakos B C'
'Brouwer D H'
'Hoffman C M'
'Fyfe C A'
'Morell H'
'Schultz A J'
_journal_name_full 'American Mineralogist'
_journal_volume 88 
_journal_year 2003
_journal_page_first 195
_journal_page_last 210
_publ_section_title
;
 The amblygonite (LiAlPO4F) - montebrasite (LiAlPO4OH) solid solution:
 A combined powder and single-crystal neutron diffraction and solid-state Li MAS, CP MAS,
 and REDOR NMR study
 Sample: from Tanco Pegmatite, Bernic Lake, Manitoba at T = 295 K
 Note: O3-x coordinate modified
;
_database_code_amcsd 0002965
_chemical_formula_sum 'P Al O4.55 F.45 H.55 Li'
_cell_length_a 6.6941
_cell_length_b 7.7204
_cell_length_c 6.9728
_cell_angle_alpha 90.919
_cell_angle_beta 117.75
_cell_angle_gamma 91.369
_cell_volume 318.675
_exptl_crystal_density_diffrn      3.060
_symmetry_space_group_name_H-M 'C -1'
loop_
_space_group_symop_operation_xyz
  'x,y,z'
  '1/2+x,1/2+y,z'
  '-x,-y,-z'
  '1/2-x,1/2-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
P   0.98510   0.34100   0.26180   1.00000   0.00620
Al1   0.00000   0.00000   0.00000   1.00000   0.00630
Al2   0.00000   0.00000   0.50000   1.00000   0.00510
O1  -0.31670   0.01652  -0.15260   1.00000   0.00920
O2   0.29850   0.05971   0.58080   1.00000   0.00960
O3   0.09980  -0.22273  -0.38700   1.00000   0.00830
O4   0.02570   0.23365   0.09810   1.00000   0.00990
O   0.03580   0.08658  -0.23240   0.55000   0.00960
F   0.03580   0.08658  -0.23240   0.45000   0.00960
H   0.20110   0.13730   0.84400   0.55000   0.02200
Li1   0.05000  -0.32300   0.24900   0.37000   0.01700
Li2   0.06800  -0.32180   0.31600   0.63000   0.01400