data_global
_chemical_name_mineral 'Ellestadite-(Cl)'
loop_
_publ_author_name
'Saint-Jean S J'
'Hansen S'
_journal_name_full 'Solid State Sciences'
_journal_volume 7 
_journal_year 2005
_journal_page_first 97
_journal_page_last 102
_publ_section_title
;
 Nonstoichiometry in chlorellestadite
 Sample: Nonstoichiometric
;
_database_code_amcsd 0015529
_chemical_compound_source 'Synthetic'
_chemical_formula_sum 'Ca4.7 (Si1.5 S1.5) O12 Cl.4'
_cell_length_a 9.5608
_cell_length_b 9.5608
_cell_length_c 6.8949
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 120
_cell_volume 545.817
_exptl_crystal_density_diffrn      2.950
_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
Ca1   0.33333   0.66667   0.00240   1.00000   0.03293
Ca2   0.25480  -0.00460   0.25000   0.90000   0.02660
Si   0.40250   0.37920   0.25000   0.50000   0.02533
S   0.40250   0.37920   0.25000   0.50000   0.02533
O1   0.32990   0.48350   0.25000   1.00000   0.03420
O2   0.57900   0.46400   0.25000   1.00000   0.03420
O3   0.34100   0.25350   0.07290   1.00000   0.03420
Cl   0.00000   0.00000   0.45100   0.20000   0.08739