data_global
_chemical_name_mineral 'Anhydrite'
loop_
_publ_author_name
'Xu H'
'Guo X'
'Bai J'
_journal_name_full 'Physics and Chemistry of Minerals'
_journal_volume 44 
_journal_year 2017
_journal_page_first 125
_journal_page_last 135
_publ_section_title
;
 Thermal behavior of polyhalite: a high-temperature synchrotron XRD study
 Note: T = 648 K
;
_database_code_amcsd 0020860
_chemical_compound_source 'Salado formation at the WIPP site, Carlsbad, New Mexico, USA'
_chemical_formula_sum 'Ca S O4'
_cell_length_a 7.03276
_cell_length_b 7.02381
_cell_length_c 6.32712
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_volume 312.539
_exptl_crystal_density_diffrn      2.893
_symmetry_space_group_name_H-M 'B m m b'
loop_
_space_group_symop_operation_xyz
  'x,y,z'
  '1/2+x,y,1/2+z'
  'x,1/2+y,-z'
  '1/2+x,1/2+y,1/2-z'
  '-x,1/2-y,z'
  '1/2-x,1/2-y,1/2+z'
  '-x,y,z'
  '1/2-x,y,1/2+z'
  'x,-y,-z'
  '1/2+x,-y,1/2-z'
  'x,1/2-y,z'
  '1/2+x,1/2-y,1/2+z'
  '-x,1/2+y,-z'
  '1/2-x,1/2+y,1/2-z'
  '-x,-y,-z'
  '1/2-x,-y,1/2-z'
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
Ca   0.00000   0.25000   0.34340   0.01320
S   0.00000   0.75000   0.15810   0.01700
O1   0.17250   0.75000   0.02640   0.02500
O2   0.00000   0.58290   0.30100   0.02500

