data_global
_chemical_name_mineral 'Phase-X'
loop_
_publ_author_name
'Welch M D'
'Konzett J'
'Bindi L'
'Kohn S C'
'Frost D J'
_journal_name_full 'American Mineralogist'
_journal_volume 97 
_journal_year 2012
_journal_page_first 1849
_journal_page_last 1857
_publ_section_title
;
 New structural features of the high-pressure synthetic
 sheet-disilicate Phase-X, K(2-x)Mg2Si2O7Hx
;
_database_code_amcsd 0019573
_chemical_compound_source 'Synthetic'
_chemical_formula_sum 'K1.5 H.5 Mg2 Si2 O7'
_cell_length_a 5.0646
_cell_length_b 5.0646
_cell_length_c 13.2379
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 120
_cell_volume 294.063
_exptl_crystal_density_diffrn      3.116
_symmetry_space_group_name_H-M 'P 63/m c m'
loop_
_space_group_symop_operation_xyz
  'x,y,z'
  '-x,-x+y,z'
  'x,x-y,-z'
  '-x+y,-x,1/2-z'
  'x-y,x,1/2+z'
  '-y,-x,1/2+z'
  'y,x,1/2-z'
  'y,-x+y,-z'
  '-y,x-y,z'
  'x-y,-y,z'
  '-x+y,y,-z'
  'x,y,1/2-z'
  '-x,-y,1/2+z'
  'x,x-y,1/2+z'
  '-x,-x+y,1/2-z'
  'x-y,x,-z'
  '-x+y,-x,z'
  'y,x,z'
  '-y,-x,-z'
  '-y,x-y,1/2-z'
  'y,-x+y,1/2+z'
  '-x+y,y,1/2+z'
  'x-y,-y,1/2-z'
  '-x,-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
K   0.35400   0.64400   0.25000   0.25000   0.02400
H   0.00000   0.46000   0.14000   0.08333 ?
Mg   0.33333   0.66667   0.00000   1.00000   0.01190
Si   0.00000   0.00000   0.12314   1.00000   0.00790
O1   0.00000   0.00000   0.25000   1.00000   0.01190
O2   0.30990   0.00000   0.41000   1.00000   0.00940
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
K 0.01500 0.02600 0.00860 -0.00800 0.00000 0.00000
Mg 0.01280 0.01280 0.01020 0.00640 0.00000 0.00000
Si 0.00940 0.00940 0.00480 0.00470 0.00000 0.00000
O1 0.01600 0.01600 0.00400 0.00780 0.00000 0.00000
O2 0.00890 0.01060 0.00910 0.00530 -0.00090 0.00000