#------------------------------------------------------------------------------
#$Date: 2015-06-16 13:11:33 +0300 (Tue, 16 Jun 2015) $
#$Revision: 275 $
#$URL: svn://www.crystallography.net/tcod/cif/20/00/01/20000100.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_20000100
loop_
_publ_author_name
'Cuesta, Ana'
'De la Torre, Angeles G.'
'Losilla, Enrique R.'
'Peterson, Vanessa K.'
'Rejmak, Pawel'
'Ayuela, Andrés'
'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           8
_symmetry_Int_Tables_number      8
_symmetry_space_group_name_Hall  'C -2y'
_symmetry_space_group_name_H-M   'C 1 m 1'
_cell_angle_alpha                90
_cell_angle_beta                 124.75378
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   9.44518
_cell_length_b                   13.33338
_cell_length_c                   8.17238
_cell_volume                     845.599
_pd_phase_name                   'CIF file'
_[local]_cod_data_source_file    cm400129z_si_003.cif
_[local]_cod_data_source_block   (4)
_[local]_cod_cif_authors_sg_H-M  'C m'
_tcod_database_code              20000100
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'x, -y, z'
'x+1/2, y+1/2, z'
'x+1/2, -y+1/2, z'
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
Ca1 1.0 -0.365630 0.300250 -0.056320 Biso 1.000000 Ca
Al1 1.0 -0.194590 0.373510 -0.311320 Biso 1.000000 Al
Al2 1.0 -0.068920 0.248360 0.436430 Biso 1.000000 Al
Al3 1.0 0.054070 0.373930 0.182400 Biso 1.000000 Al
O1 1.0 0.077130 0.145020 -0.451880 Biso 1.000000 O
O2 1.0 0.383930 0.165480 -0.063680 Biso 1.000000 O
O3 1.0 -0.037690 0.352810 0.320780 Biso 1.000000 O
O4 1.0 0.443080 0.196390 -0.355780 Biso 1.000000 O
O5 1.0 0.238570 0.307460 0.230340 Biso 1.000000 O
O6 1.0 -0.014060 0.094210 0.086940 Biso 1.000000 O
Ca1 1.0 -0.497310 0 -0.490450 Biso 1.000000 Ca
Ca2 1.0 -0.067590 0 0.333290 Biso 1.000000 Ca
S1 1.0 -0.031500 0 -0.033370 Biso 1.000000 S
O7 1.0 -0.366620 0 0.238780 Biso 1.000000 O
O8 1.0 0.321380 0 -0.375060 Biso 1.000000 O
O9 1.0 -0.203560 0 -0.236540 Biso 1.000000 O
O10 1.0 0.114730 0 -0.065250 Biso 1.000000 O
loop_
_cod_related_entry_database
_cod_related_entry_dbcode
_cod_related_entry_description
COD 4001772
'Experimental structure of the same compound, published in the same paper'
