data_9006106
_chemical_name 'Magnesiochloritoid'
loop_
_publ_author_name
'Comodi P'
'Mellini M'
'Zanazzi P F'
_journal_name_full "Physics and Chemistry of Minerals"
_journal_volume 18
_journal_year 1992
_journal_page_first 483
_journal_page_last 490
_publ_section_title
;
 Magnesiochloritoid: compressibility and high
 pressure structure refinement
 Sample: P = 34 kbar
;
_chemical_formula_sum 'Al2 (Mg.65 Fe.35) Si (O7 H2)'
_cell_length_a 9.367
_cell_length_b 5.419
_cell_length_c 17.96
_cell_angle_alpha 90
_cell_angle_beta 101.4
_cell_angle_gamma 90
_cell_volume 893.660
_symmetry_space_group_name_H-M 'C 1 2/c 1'
loop_
_symmetry_equiv_pos_as_xyz
  'x,y,z'
  '1/2+x,1/2+y,z'
  'x,-y,1/2+z'
  '1/2+x,1/2-y,1/2+z'
  '-x,y,1/2-z'
  '1/2-x,1/2+y,1/2-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_Uiso_or_equiv
Al1A   0.25000   0.25000   0.00000   1.00000   0.00690
Al2A   0.00000   0.40640   0.25000   1.00000   0.00320
Mg1B   0.08380   0.74550   0.00050   0.65000   0.00370
Fe1B   0.08380   0.74550   0.00050   0.35000   0.00370
Al2B   0.24940   0.65760   0.24870   1.00000   0.00350
Si   0.46340   0.40530   0.15330   1.00000   0.00190
O-H1A   0.11560   0.39360   0.05350   1.00000   0.00640
O-H1B   0.26660   0.94630   0.05110   1.00000   0.00330
O1C   0.42390   0.39850   0.05930   1.00000   0.00640
O2A   0.39420   0.15920   0.18920   1.00000   0.00670
O2B   0.39450   0.64970   0.18820   1.00000   0.00470
O2C   0.14040   0.90750   0.18760   1.00000   0.00450
O2D   0.14830   0.40430   0.19940   1.00000   0.00400