data_global
_chemical_name_mineral 'Lithiophorite'
loop_
_publ_author_name
'Post J E'
'Appleman D E'
_journal_name_full 'American Mineralogist'
_journal_volume 79 
_journal_year 1994
_journal_page_first 370
_journal_page_last 374
_publ_section_title
;
 Crystal structure refinement of lithiophorite
 Note: U(1,2) for Mn/Al/Li/O2 have been altered to match symmetry constraints.
;
_database_code_amcsd 0001641
_chemical_formula_sum 'Mn Al.65 Li.33 O4 H2'
_cell_length_a 2.9247
_cell_length_b 2.9247
_cell_length_c 28.169
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 120
_cell_volume 208.672
_exptl_crystal_density_diffrn      3.361
_symmetry_space_group_name_H-M 'R -3 m'
loop_
_space_group_symop_operation_xyz
  'x,y,z'
  '2/3+x,1/3+y,1/3+z'
  '1/3+x,2/3+y,2/3+z'
  'x,x-y,z'
  '2/3+x,1/3+x-y,1/3+z'
  '1/3+x,2/3+x-y,2/3+z'
  'y,x,-z'
  '2/3+y,1/3+x,1/3-z'
  '1/3+y,2/3+x,2/3-z'
  '-x+y,y,z'
  '2/3-x+y,1/3+y,1/3+z'
  '1/3-x+y,2/3+y,2/3+z'
  '-x,-x+y,-z'
  '2/3-x,1/3-x+y,1/3-z'
  '1/3-x,2/3-x+y,2/3-z'
  '-y,-x,z'
  '2/3-y,1/3-x,1/3+z'
  '1/3-y,2/3-x,2/3+z'
  'x-y,-y,-z'
  '2/3+x-y,1/3-y,1/3-z'
  '1/3+x-y,2/3-y,2/3-z'
  'y,-x+y,-z'
  '2/3+y,1/3-x+y,1/3-z'
  '1/3+y,2/3-x+y,2/3-z'
  '-x+y,-x,z'
  '2/3-x+y,1/3-x,1/3+z'
  '1/3-x+y,2/3-x,2/3+z'
  '-x,-y,-z'
  '2/3-x,1/3-y,1/3-z'
  '1/3-x,2/3-y,2/3-z'
  '-y,x-y,z'
  '2/3-y,1/3+x-y,1/3+z'
  '1/3-y,2/3+x-y,2/3+z'
  'x-y,x,-z'
  '2/3+x-y,1/3+x,1/3-z'
  '1/3+x-y,2/3+x,2/3-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
Mn   0.00000   0.00000   0.00000   1.00000 ?
Al   0.33333   0.66667   0.16667   0.65000 ?
Li   0.33333   0.66667   0.16667   0.33000 ?
O1   0.66667   0.33333   0.03430   1.00000 ?
O2   0.66667   0.33333   0.13190   1.00000 ?
H   0.66667   0.33333   0.09900   1.00000   0.12000
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
Mn 0.01310 0.01310 0.01580 0.00655 0.00000 0.00000
Al 0.00730 0.00730 0.01280 0.00365 0.00000 0.00000
Li 0.00730 0.00730 0.01280 0.00365 0.00000 0.00000
O1 0.02240 0.02240 0.01820 0.01120 0.00000 0.00000
O2 0.02170 0.02170 0.01290 0.01085 0.00000 0.00000