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 = 15 K
;
_database_code_amcsd 0002956
_chemical_formula_sum 'P Al O4.96 F.04 H.96 Li'
_cell_length_a 6.7114
_cell_length_b 7.7048
_cell_length_c 7.0187
_cell_angle_alpha 91.320
_cell_angle_beta 117.949
_cell_angle_gamma 91.784
_cell_volume 320.159
_exptl_crystal_density_diffrn      3.029
_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   0.34240   0.26720   1.00000   0.00320
Al1   0.00000   0.00000   0.00000   1.00000   0.00410
Al2   0.00000   0.00000   0.50000   1.00000   0.00270
O1  -0.31800   0.01460  -0.16110   1.00000   0.00450
O2   0.29790   0.05890   0.57250   1.00000   0.00440
O3   0.10210  -0.22390  -0.39040   1.00000   0.00450
O4   0.02560   0.23570   0.10410   1.00000   0.00480
O   0.04910   0.08940  -0.22550   0.96000   0.00420
F   0.04910   0.08940  -0.22550   0.04000   0.00420
H   0.20630   0.13370   0.84840   0.96000   0.01700
Li1   0.06700  -0.32300   0.32200   0.50000   0.00700
Li2   0.07000  -0.32000   0.30500   0.50000   0.00800