data_global
_chemical_name_mineral 'Mattheddleite'
loop_
_publ_author_name
'Steele I M'
'Pluth J J'
'Livingstone A'
_journal_name_full 'Mineralogical Magazine'
_journal_volume 64 
_journal_year 2000
_journal_page_first 915
_journal_page_last 921
_publ_section_title
;
 Crystal structure of mattheddleite: a Pb, S, Si phase with the apatite structure
;
_database_code_amcsd 0014546
_chemical_compound_source 'Leadhills, Scotland'
_chemical_formula_sum 'Pb5 (Si1.5 S1.5) O12.43 (Cl.57 H.43)'
_cell_length_a 10.0056
_cell_length_b 10.0056
_cell_length_c 7.4960
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 120
_cell_volume 649.900
_exptl_crystal_density_diffrn      6.877
_symmetry_space_group_name_H-M 'P 63/m'
loop_
_space_group_symop_operation_xyz
  'x,y,z'
  '-x+y,-x,1/2-z'
  'x-y,x,1/2+z'
  'y,-x+y,-z'
  '-y,x-y,z'
  'x,y,1/2-z'
  '-x,-y,1/2+z'
  'x-y,x,-z'
  '-x+y,-x,z'
  '-y,x-y,1/2-z'
  'y,-x+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
Pb1   0.33333   0.66667   0.00570   0.62500   0.03310
Pb2   0.25070  -0.00040   0.21360   0.62500   0.04020
Si   0.40580   0.38140   0.25000   0.50000   0.01400
S   0.40580   0.38140   0.25000   0.50000   0.01400
O1   0.33200   0.48700   0.25000   1.00000   0.02800
O2   0.58900   0.48000   0.25000   1.00000   0.03900
O3   0.35700   0.27500   0.08200   1.00000   0.03800
Cl   0.00000   0.00000   0.00000   0.57000   0.03500
O-H   0.00000   0.00000   0.00000   0.43000   0.03500
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
Pb1 0.03640 0.03640 0.02640 0.01820 0.00000 0.00000
Pb2 0.02960 0.04150 0.05000 0.01820 0.01760 0.00580
Si 0.01300 0.01000 0.02000 0.00800 0.00000 0.00000
S 0.01300 0.01000 0.02000 0.00800 0.00000 0.00000
O1 0.03400 0.03300 0.02500 0.02300 0.00000 0.00000
O2 0.01000 0.04000 0.05900 0.00700 0.00000 0.00000
O3 0.05500 0.03200 0.03500 0.02900 -0.00700 -0.00300
Cl 0.03200 0.03200 0.04200 0.01600 0.00000 0.00000
O-H 0.03200 0.03200 0.04200 0.01600 0.00000 0.00000