data_global
_chemical_name 'Fluorellestadite'
loop_
_publ_author_name
'Pajares I'
'De la Torre A G'
'Martinez-Ramirez S'
'Puertas F'
'Blanco-Varela M T'
'Aranda M A G'
_journal_name_full "Powder Diffraction"
_journal_volume 17 
_journal_year 2002
_journal_page_first 281
_journal_page_last 286
_publ_section_title
;
 Quantitative analysis of mineralized white Portland clinkers: The structure of fluorellestadite
 Locality: synthetic
;
_chemical_formula_sum 'Ca5 (Si1.5 S1.5) O12 F'
_cell_length_a 9.44174
_cell_length_b 9.44174
_cell_length_c 6.93964
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 120
_cell_volume 535.762
_symmetry_space_group_name_H-M 'P 63/m'
loop_
_symmetry_equiv_pos_as_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_Uiso_or_equiv
Ca1   0.33333   0.66667   0.00160   1.00000   0.03100
Ca2   0.23990   0.99200   0.25000   1.00000   0.02200
Si   0.39610   0.36840   0.25000   0.50000   0.01200
S   0.39610   0.36840   0.25000   0.50000   0.01200
O1   0.32340   0.48460   0.25000   1.00000   0.01400
O2   0.58650   0.46830   0.25000   1.00000   0.01800
O3   0.33850   0.25680   0.07090   1.00000   0.02200
F   0.00000   0.00000   0.25000   1.00000   0.02600

