data_20000097
loop_
_publ_author_name
'Cuesta, Ana'
'De la Torre, Angeles G.'
'Losilla, Enrique R.'
'Peterson, Vanessa K.'
'Rejmak, Pawel'
'Ayuela, Andr\'es'
'Frontera, Carlos'
'Aranda, Miguel A. G.'
_publ_section_title
;
 Structure, Atomistic Simulations, and Phase Transition of Stoichiometric
 Yeelimite
;
_journal_issue                   9
_journal_name_full               'Chemistry of Materials'
_journal_page_first              1680
_journal_paper_doi               10.1021/cm400129z
_journal_volume                  25
_journal_year                    2013
_chemical_formula_structural     'Ca4 [Al6 O12] SO4'
_chemical_formula_sum            'Al6 Ca4 O16 S'
_space_group_IT_number           217
_symmetry_Int_Tables_number      217
_symmetry_space_group_name_Hall  'I -4 2 3'
_symmetry_space_group_name_H-M   'I -4 3 m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   9.38475
_cell_length_b                   9.38475
_cell_length_c                   9.38475
_cell_volume                     826.548
_pd_phase_name                   C4A3Scubic
_[local]_cod_data_source_file    cm400129z_si_003.cif
_[local]_cod_data_source_block   (1)
_cod_depositor_comments
'Adding reference to the related COD record, 4001772.'
_cod_database_code               20000097
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z'
'-x, y, -z'
'x, -y, -z'
'z, x, y'
'z, -x, -y'
'-z, -x, y'
'-z, x, -y'
'y, z, x'
'-y, z, -x'
'y, -z, -x'
'-y, -z, x'
'y, x, z'
'-y, -x, z'
'y, -x, -z'
'-y, x, -z'
'x, z, y'
'-x, z, -y'
'-x, -z, y'
'x, -z, -y'
'z, y, x'
'z, -y, -x'
'-z, y, -x'
'-z, -y, x'
'x+1/2, y+1/2, z+1/2'
'-x+1/2, -y+1/2, z+1/2'
'-x+1/2, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z+1/2'
'z+1/2, x+1/2, y+1/2'
'z+1/2, -x+1/2, -y+1/2'
'-z+1/2, -x+1/2, y+1/2'
'-z+1/2, x+1/2, -y+1/2'
'y+1/2, z+1/2, x+1/2'
'-y+1/2, z+1/2, -x+1/2'
'y+1/2, -z+1/2, -x+1/2'
'-y+1/2, -z+1/2, x+1/2'
'y+1/2, x+1/2, z+1/2'
'-y+1/2, -x+1/2, z+1/2'
'y+1/2, -x+1/2, -z+1/2'
'-y+1/2, x+1/2, -z+1/2'
'x+1/2, z+1/2, y+1/2'
'-x+1/2, z+1/2, -y+1/2'
'-x+1/2, -z+1/2, y+1/2'
'x+1/2, -z+1/2, -y+1/2'
'z+1/2, y+1/2, x+1/2'
'z+1/2, -y+1/2, -x+1/2'
'-z+1/2, y+1/2, -x+1/2'
'-z+1/2, -y+1/2, x+1/2'
loop_
_atom_site_label
_atom_site_occupancy
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_adp_type
_atom_site_B_iso_or_equiv
_atom_site_type_symbol
O1 1.0 0.346810 0.346810 -0.061360 Biso 1.000000 O
O2 1.0 0.405350 0.405350 0.405350 Biso 1.000000 O
Ca1 1.0 0.188820 0.188820 0.188820 Biso 1.000000 Ca
S1 1.0 0 0 0 Biso 1.000000 S
Al1 1.0 0.250000 0.500000 0 Biso 1.000000 Al
loop_
_cod_related_entry_database
_cod_related_entry
_cod_related_entry_description
COD 4001772
'Experimental structure of the same compound, published in the same paper'
