data_9002377
_chemical_name 'Philolithite'
loop_
_publ_author_name
'Moore P B'
'Kampf A R'
'Sen Gupta P K'
_journal_name_full "American Mineralogist"
_journal_volume 85
_journal_year 2000
_journal_page_first 810
_journal_page_last 816
_publ_section_title
;
 The crystal structure of philolithite, a trellis-like open
 framework based on cubic closest-packing of anions
;
_chemical_formula_sum 'Pb12 Mn4.64 Mg2.36 S C4 O34 Cl4 H12'
_cell_length_a 12.627
_cell_length_b 12.627
_cell_length_c 12.595
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_volume 2008.161
_symmetry_space_group_name_H-M 'P 42/n n m'
loop_
_symmetry_equiv_pos_as_xyz
  'x,y,z'
  '-y,-x,z'
  'y,x,-z'
  '1/2+y,-x,1/2-z'
  '1/2-y,x,1/2+z'
  '1/2+x,-y,1/2+z'
  '1/2-x,y,1/2-z'
  '1/2+x,1/2+y,-z'
  '1/2-x,1/2-y,z'
  '1/2+y,1/2+x,z'
  '1/2-y,1/2-x,-z'
  '-y,1/2+x,1/2-z'
  'y,1/2-x,1/2+z'
  '-x,1/2+y,1/2+z'
  'x,1/2-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_Uiso_or_equiv
Pb1   0.05999  -0.05999   0.61863   1.00000   0.01410
Pb2   0.40559   0.26285   0.59807   1.00000   0.01300
Mn1   0.75000   0.25000   0.75000   1.00000   0.01600
Mn2   0.00000   0.00000   0.00000   0.46000   0.01500
Mg2   0.00000   0.00000   0.00000   0.54000   0.01500
Mn3   0.16600  -0.16600   0.98410   0.68000   0.01200
Mg3   0.16600  -0.16600   0.98410   0.32000   0.01200
S   0.75000   0.25000   0.25000   1.00000   0.01400
C   0.09200  -0.09200   0.21100   1.00000   0.01100
O1   0.68200  -0.68200   0.18400   1.00000   0.02400
O2   0.15200  -0.15200   0.16000   1.00000   0.02700
O3   0.02700  -0.02700   0.16000   1.00000   0.02200
O4   0.09200  -0.09200   0.31300   1.00000   0.03200
O5   0.25000   0.25000   0.00000   1.00000   0.01400
O6   0.08300   0.08300   0.50000   1.00000   0.00500
O-H7   0.16700  -0.16700   0.49700   1.00000   0.01400
O-H8   0.16600   0.00300   0.97000   1.00000   0.01200
Cl   0.09680   0.25000   0.25000   1.00000   0.02300