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AMS-DATA.cif
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AMS-DATA.cif
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data_global
_amcsd_formula_title 'CaSO4'
loop_
_publ_author_name
'Lager G A'
'Armbruster T'
'Rotella F J'
'Jorgensen J D'
'Hinks D G'
_journal_name_full 'American Mineralogist'
_journal_volume 69
_journal_year 1984
_journal_page_first 910
_journal_page_last 918
_publ_section_title
;
A crystallographic study of the low-temperature dehydration products of gypsum
CaSO4*2H2O: hemihydrate CaSO4*0.50H2O, and gamma-CaSO4
Note: gamma-CaSO4
;
_database_code_amcsd 0019837
_chemical_compound_source 'Synthetic'
_chemical_formula_sum 'Ca S O4'
_cell_length_a 6.9694
_cell_length_b 6.9694
_cell_length_c 6.3033
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 120
_cell_volume 265.149
_exptl_crystal_density_diffrn 2.558
_symmetry_space_group_name_H-M 'P 62 2 2'
loop_
_space_group_symop_operation_xyz
'x,y,z'
'x,x-y,1/3-z'
'x-y,x,1/3+z'
'y,x,2/3-z'
'-y,x-y,2/3+z'
'-x+y,y,-z'
'-x,-y,z'
'-x,-x+y,1/3-z'
'-x+y,-x,1/3+z'
'-y,-x,2/3-z'
'y,-x+y,2/3+z'
'x-y,-y,-z'
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
Ca 0.50000 0.00000 0.00000 0.01254
S 0.50000 0.00000 0.50000 0.01482
O 0.44580 0.13470 0.35780 0.01824