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data_31250-ICSD
#?2005 by Fachinformationszentrum Karlsruhe, and the U.S. Secretary of
#Commerce on behalf of the United States.  All rights reserved.
_database_code_ICSD                31250
_audit_creation_date               1984/09/06
_audit_update_record               1999/01/19
_chemical_name_systematic
;
Calcium Aluminium Silicate Hydroxide *
;
_chemical_formula_structural       'Ca3 Al2 (Si O4)1.53 (O H)5.88'
_chemical_formula_sum              'H5.88 Al2 Ca3 O12 Si1.53'
_chemical_name_mineral             Plazolite
_publ_section_title
;
Crystal structure refinement of plazolite: a highly hydrated natural
hydrogrossular
;
loop_
_citation_id
_citation_journal_abbrev
_citation_year
_citation_journal_volume
_citation_page_first
_citation_page_last
_citation_journal_id_ASTM
primary 'Neues Jahrbuch fuer Mineralogie. Monatshefte (Band=Jahr) (1950-)'
1983 1983 251 258 NJMMAW
2 'American Mineralogist' 1920 5 183 185 AMMIAY
loop_
_publ_author_name
'Basso, R.'
'Giusta, A.D.'
'Zefiro, L.'
_cell_length_a                     12.174(3)
_cell_length_b                     12.174(3)
_cell_length_c                     12.174(3)
_cell_angle_alpha                  90.
_cell_angle_beta                   90.
_cell_angle_gamma                  90.
_cell_volume                       1804.26
_cell_formula_units_Z              8
_symmetry_space_group_name_H-M     'I a -3 d'
_symmetry_Int_Tables_number        230
_refine_ls_R_factor_all            .021
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
  1        '-z+.75, y+.25, x+.75'
  2        'z+.75, -y+.75, x+.25'
  3        'z+.25, y+.75, -x+.75'
  4        '-z+.25, -y+.25, -x+.25'
  5        'y+.25, x+.75, -z+.75'
  6        '-y+.75, x+.25, z+.75'
  7        'y+.75, -x+.75, z+.25'
  8        '-y+.25, -x+.25, -z+.25'
  9        'x+.75, -z+.75, y+.25'
10        'x+.25, z+.75, -y+.75'
11        '-x+.75, z+.25, y+.75'
12        '-x+.25, -z+.25, -y+.25'
13        'z+.75, -y+.25, -x+.75'
14        '-z+.75, y+.75, -x+.25'
15        '-z+.25, -y+.75, x+.75'
16        'z+.25, y+.25, x+.25'
17        '-y+.25, -x+.75, z+.75'
18        'y+.75, -x+.25, -z+.75'
19        '-y+.75, x+.75, -z+.25'
20        'y+.25, x+.25, z+.25'
21        '-x+.75, z+.75, -y+.25'
22        '-x+.25, -z+.75, y+.75'
23        'x+.75, -z+.25, -y+.75'
24        'x+.25, z+.25, y+.25'
25        '-z+.5, x+.5, y'
26        'z+.5, x, -y+.5'
27        'z, -x+.5, y+.5'
28        '-z, -x, -y'
29        'y, -z+.5, x+.5'
30        '-y+.5, z+.5, x'
31        'y+.5, z, -x+.5'
32        '-y, -z, -x'
33        'x+.5, y, -z+.5'
34        'x, -y+.5, z+.5'
35        '-x+.5, y+.5, z'
36        '-x, -y, -z'
37        'z+.5, -x+.5, -y'
38        '-z+.5, -x, y+.5'
39        '-z, x+.5, -y+.5'
40        'z, x, y'
41        '-y, z+.5, -x+.5'
42        'y+.5, -z+.5, -x'
43        '-y+.5, -z, x+.5'
44        'y, z, x'
45        '-x+.5, -y, z+.5'
46        '-x, y+.5, -z+.5'
47        'x+.5, -y+.5, -z'
48        'x, y, z'
49        '-z+.25, y+.75, x+.25'
50        'z+.25, -y+.25, x+.75'
51        'z+.75, y+.25, -x+.25'
52        '-z+.75, -y+.75, -x+.75'
53        'y+.75, x+.25, -z+.25'
54        '-y+.25, x+.75, z+.25'
55        'y+.25, -x+.25, z+.75'
56        '-y+.75, -x+.75, -z+.75'
57        'x+.25, -z+.25, y+.75'
58        'x+.75, z+.25, -y+.25'
59        '-x+.25, z+.75, y+.25'
60        '-x+.75, -z+.75, -y+.75'
61        'z+.25, -y+.75, -x+.25'
62        '-z+.25, y+.25, -x+.75'
63        '-z+.75, -y+.25, x+.25'
64        'z+.75, y+.75, x+.75'
65        '-y+.75, -x+.25, z+.25'
66        'y+.25, -x+.75, -z+.25'
67        '-y+.25, x+.25, -z+.75'
68        'y+.75, x+.75, z+.75'
69        '-x+.25, z+.25, -y+.75'
70        '-x+.75, -z+.25, y+.25'
71        'x+.25, -z+.75, -y+.25'
72        'x+.75, z+.75, y+.75'
73        '-z, x, y+.5'
74        'z, x+.5, -y'
75        'z+.5, -x, y'
76        '-z+.5, -x+.5, -y+.5'
77        'y+.5, -z, x'
78        '-y, z, x+.5'
79        'y, z+.5, -x'
80        '-y+.5, -z+.5, -x+.5'
81        'x, y+.5, -z'
82        'x+.5, -y, z'
83        '-x, y, z+.5'
84        '-x+.5, -y+.5, -z+.5'
85        'z, -x, -y+.5'
86        '-z, -x+.5, y'
87        '-z+.5, x, -y'
88        'z+.5, x+.5, y+.5'
89        '-y+.5, z, -x'
90        'y, -z, -x+.5'
91        '-y, -z+.5, x'
92        'y+.5, z+.5, x+.5'
93        '-x, -y+.5, z'
94        '-x+.5, y, -z'
95        'x, -y, -z+.5'
96        'x+.5, y+.5, z+.5'
loop_
_atom_type_symbol
_atom_type_oxidation_number
Al3+          3
Ca2+          2
H1+           1
O2-           -2
Si4+          4
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_B_iso_or_equiv
Ca1 Ca2+ 24 c 0.125 0 0.25 1. 0 0.83
Al1 Al3+ 16 a 0 0 0 1. 0 1.13
Si1 Si4+ 24 d 0.375 0 0.25 0.509(1) 0 0.29
O1 O2- 96 h 0.0341(1) 0.0484(1) 0.6468(1) 1. 1 1.63
H1 H1+ 96 h 0.102 0.082 0.638 0.491 0 3.

#End of data_31250-ICSD

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