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 = 225 K
;
_database_code_amcsd 0002959
_chemical_formula_sum 'P Al O4.98 F.02 H.98 Li'
_cell_length_a 6.7198
_cell_length_b 7.7149
_cell_length_c 7.0249
_cell_angle_alpha 91.320
_cell_angle_beta 117.953
_cell_angle_gamma 91.778
_cell_volume 321.254
_exptl_crystal_density_diffrn      3.017
_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   0.98380   0.34220   0.26690   1.00000   0.00390
Al1   0.00000   0.00000   0.00000   1.00000   0.00430
Al2   0.00000   0.00000   0.50000   1.00000   0.00410
O1  -0.31800   0.01510  -0.16030   1.00000   0.00620
O2   0.29810   0.05870   0.57360   1.00000   0.00620
O3   0.10160  -0.22360  -0.38990   1.00000   0.00550
O4   0.02630   0.23600   0.10380   1.00000   0.00640
O   0.04840   0.08930  -0.22570   0.98000   0.00520
F   0.04840   0.08930  -0.22570   0.02000   0.00520
H   0.20520   0.13360   0.84700   0.98000   0.01970
Li1   0.06400  -0.31700   0.28000   0.19000   0.01000
Li2   0.07200  -0.32160   0.31900   0.81000   0.01000