#------------------------------------------------------------------------------
#$Date: 2015-01-27 20:58:39 +0100 (mar 27 de ene de 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/01/09/1010935.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_1010935
loop_
_publ_author_name
'Warren, B E'
'Modell, D I'
_publ_section_title
;
The structure of Anthophyllite H2 Mg7 (Si O3)8
;
_journal_coden_ASTM              ZEKGAX
_journal_name_full
;
Zeitschrift fuer Kristallographie, Kristallgeometrie, Kristallphysik,
Kristallchemie (-144,1977)
;
_journal_page_first              161
_journal_page_last               179
_journal_volume                  75
_journal_year                    1930
_chemical_compound_source        'from Edwards, New York'
_chemical_formula_analytical
;
(Mg6.32 Mn.32 Ca.19 Na.10 Fe.04 K.03) (Si7.91 Al.09) O22 (O H)2
;
_chemical_formula_structural     'Mg7 Si8 O22 (O H)2'
_chemical_formula_sum            'H2 Mg7 O24 Si8'
_chemical_name_mineral           Anthophyllite
_chemical_name_systematic        'Magnesium hydrogensilicate *'
_space_group_IT_number           62
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      62
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   18.5
_cell_length_b                   17.89999
_cell_length_c                   5.27
_cell_volume                     1745.2
_cod_database_code               1010935
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
1/2+x,1/2-y,1/2-z
-x,1/2+y,-z
1/2-x,-y,1/2+z
-x,-y,-z
1/2-x,1/2+y,1/2+z
x,1/2-y,z
1/2+x,y,1/2-z
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_calc_flag
Mg1 Mg2+ 8 d 0.13 0.17 0.38 1. 0 d
Mg2 Mg2+ 8 d 0.13 0.08 -0.13 1. 0 d
Mg3 Mg2+ 8 d 0.13 -0.02 0.38 1. 0 d
Mg4 Mg2+ 4 c 0.13 0.25 -0.13 1. 0 d
Si1 Si4+ 8 d 0.03 -0.18 0.29 1. 0 d
Si2 Si4+ 8 d 0.03 -0.08 -0.21 1. 0 d
Si3 Si4+ 8 d 0.22 -0.08 0.04 1. 0 d
Si4 Si4+ 8 d 0.22 -0.18 -0.46 1. 0 d
O1 O2- 8 d 0.06 0.07 0.2 1. 0 d
O2 O2- 8 d 0.06 0.18 -0.3 1. 0 d
O3 O2- 4 c 0.06 -0.25 0.2 1. 0 d
O4 O2- 4 c 0.06 0.25 0.2 1. 1 d
O5 O2- 8 d 0.06 0. -0.3 1. 0 d
O6 O2- 8 d 0.05 -0.13 0.05 1. 0 d
O7 O2- 8 d 0.05 -0.13 -0.46 1. 0 d
O8 O2- 8 d 0.19 0.18 0.05 1. 0 d
O9 O2- 8 d 0.19 0.07 -0.44 1. 0 d
O10 O2- 8 d 0.19 0. 0.05 1. 0 d
O11 O2- 4 c 0.19 -0.25 0.45 1. 0 d
O12 O2- 4 c 0.19 0.25 -0.45 1. 1 d
O13 O2- 8 d 0.2 -0.13 0.3 1. 0 d
O14 O2- 8 d 0.2 -0.13 -0.2 1. 0 d
H1 H1+ 8 d -1. -1. -1. 1. 0 dum
loop_
_atom_type_symbol
_atom_type_oxidation_number
Mg2+ 2.000
Si4+ 4.000
O2- -2.000
H1+ 1.000
