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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
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