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 Dunton Gem Min, Oxford County, Maine at T = 150 K
;
_database_code_amcsd 0002958
_chemical_formula_sum 'P Al O4.96 F.04 H.96 Li'
_cell_length_a 6.7158
_cell_length_b 7.7113
_cell_length_c 7.0232
_cell_angle_alpha 91.343
_cell_angle_beta 117.953
_cell_angle_gamma 91.778
_cell_volume 320.829
_exptl_crystal_density_diffrn      3.022
_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   0.98360   0.34210   0.26730   1.00000   0.00380
Al1   0.00000   0.00000   0.00000   1.00000   0.00400
Al2   0.00000   0.00000   0.50000   1.00000   0.00400
O1  -0.31820   0.01470  -0.16070   1.00000   0.00600
O2   0.29750   0.05860   0.57290   1.00000   0.00560
O3   0.10220  -0.22360  -0.39010   1.00000   0.00510
O4   0.02590   0.23600   0.10380   1.00000   0.00640
O   0.04850   0.08940  -0.22570   0.96000   0.00520
F   0.04850   0.08940  -0.22570   0.04000   0.00520
H   0.20590   0.13350   0.84770   0.96000   0.01900
Li1   0.06300  -0.32200   0.30300   0.39000   0.00100
Li2   0.07700  -0.32000   0.32500   0.61000   0.01600