data_9007419
_chemical_name 'Phase A'
loop_
_publ_author_name
'Holl C M'
'Smyth J R'
'Manghnani M H'
'Amulele G M'
'Sekar M'
'Frost D J'
'Prakapenka V B'
'Shen G'
_journal_name_full "Physics and Chemistry of Minerals"
_journal_volume 33
_journal_year 2006
_journal_page_first 192
_journal_page_last 199
_publ_section_title
;
 Crystal structure and compression of an iron-bearing Phase A to 33 GPa
;
_chemical_formula_sum 'Mg6.217 Fe.117 Si2 O14'
_cell_length_a 7.8678
_cell_length_b 7.8678
_cell_length_c 9.5771
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 120
_cell_volume 513.418
_symmetry_space_group_name_H-M 'P 63'
loop_
_symmetry_equiv_pos_as_xyz
  'x,y,z'
  'x-y,x,1/2+z'
  '-y,x-y,z'
  '-x,-y,1/2+z'
  '-x+y,-x,z'
  'y,-x+y,1/2+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
Mg1   0.37273   0.45537   0.38430   0.98100   0.00450
Fe1   0.37273   0.45537   0.38430   0.01900   0.00450
Mg2   0.22477   0.24370   0.11200   0.98300   0.00350
Fe2   0.22477   0.24370   0.11200   0.01700   0.00350
Mg3   0.33333   0.66667   0.10200   0.32500   0.01320
Fe3   0.33333   0.66667   0.10200   0.00900   0.01320
Si1   0.66667   0.33333   0.17300   1.00000   0.00260
Si2   0.00000   0.00000   0.40070   1.00000   0.00410
O1   0.20130   0.02760  -0.02300   1.00000   0.00470
O2   0.47610   0.09880   0.48420   1.00000   0.00570
O3   0.45410   0.29360   0.23280   1.00000   0.00630
O4   0.17030   0.43640   0.23940   1.00000   0.00590
O5   0.66667   0.33333   0.00000   1.00000   0.00360
O6   0.00000   0.00000   0.23290   1.00000   0.00570