data_global
_chemical_name_mineral 'Hydroxylellestadite'
loop_
_publ_author_name
'Hughes J M'
'Drexler J W'
_journal_name_full 'Neues Jahrbuch fur Mineralogie, Monatshefte'
_journal_volume 1991 
_journal_year 1991
_journal_page_first 327
_journal_page_last 336
_publ_section_title
;
 Cation substitution in the apatite tetrahedral site:
 crystal structures of type hydroxylellestadtite and type fermorite
;
_database_code_amcsd 0014857
_chemical_compound_source 'Crestmore, California, USA'
_chemical_formula_sum 'Ca5 (Si1.5 S1.5) O12.68 F.08 Cl.24 H.68'
_cell_length_a 9.5224
_cell_length_b 9.5268
_cell_length_c 6.9087
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 119.9483
_cell_volume 543.058
_exptl_crystal_density_diffrn      3.083
_symmetry_space_group_name_H-M 'P 1 1 21/m'
loop_
_space_group_symop_operation_xyz
  'x,y,z'
  '-x,-y,1/2+z'
  '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
Ca1   0.33440   0.66806   0.00190   1.00000   0.03103
Ca2a   0.00680   0.24710   0.25000   0.76000   0.02672
Ca2a*   0.00490   0.27800   0.25000   0.24000   0.02533
Ca2b   0.75160   0.75910   0.25000   0.76000   0.02786
Ca2b*   0.72050   0.72950   0.25000   0.24000   0.02153
Ca2c   0.24120  -0.00570   0.25000   0.76000   0.02558
Ca2c*   0.27350  -0.00740   0.25000   0.24000   0.02153
Si1   0.62950   0.03010   0.25000   0.50000   0.01431
S6+1   0.62950   0.03010   0.25000   0.50000   0.01381
Si2  -0.02970   0.59950   0.25000   0.50000   0.01418
S6+2  -0.02970   0.59950   0.25000   0.50000   0.01418
Si3   0.40030   0.37130   0.25000   0.50000   0.02685
S6+3   0.40030   0.37130   0.25000   0.50000   0.02685
O1a   0.33060   0.48640   0.25000   1.00000   0.02748
O1b   0.51450   0.84420   0.25000   1.00000   0.02748
O1c   0.15460   0.66860   0.25000   1.00000   0.02774
O2a   0.58720   0.46500   0.25000   1.00000   0.02888
O2b   0.53480   0.12240   0.25000   1.00000   0.02660
O2c   0.87860   0.41340   0.25000   1.00000   0.03002
O3a   0.34730   0.26140   0.07000   1.00000   0.03635
O3b   0.73980   0.08740   0.06900   1.00000   0.03508
O3c  -0.08630   0.65200   0.06940   1.00000   0.03610
O-H  -0.00470  -0.00100   0.21000   0.34000   0.03293
F   0.00400  -0.00300   0.25000   0.08000   0.02406
Cl   0.00400   0.00030   0.34000   0.12000   0.03420