#------------------------------------------------------------------------------
#$Date: 2015-01-27 20:58:39 +0100 (Tue 27 de Jan de 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/00/1000047.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_1000047
loop_
_publ_author_name
'Yang, H X'
'Ghose, S'
_publ_section_title
;
High temperature single crystal X-ray diffraction studies of the ortho-
proto phase transition in enstatite, Mg2 Si2 O6 at 1360 K
;
_journal_coden_ASTM              PCMIDU
_journal_name_full               'Physics and Chemistry of Minerals (Germany)'
_journal_page_first              300
_journal_page_last               310
_journal_volume                  22
_journal_year                    1995
_chemical_formula_structural     'Mg2 (Si2 O6)'
_chemical_formula_sum            'Mg2 O6 Si2'
_chemical_name_mineral           Enstatite
_chemical_name_systematic        'Dimagnesium catena-disilicate'
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      61
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   18.25099(400)
_cell_length_b                   8.814(1)
_cell_length_c                   5.181(1)
_cell_volume                     833.4
_refine_ls_R_factor_all          0.027
_cod_database_code               1000047
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
1/2+x,1/2-y,-z
-x,1/2+y,1/2-z
1/2-x,-y,1/2+z
-x,-y,-z
1/2-x,1/2+y,z
x,1/2-y,1/2+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 c 0.3758(1) 0.6537(1) 0.8660(1) 1. 0 d
Mg2 Mg2+ 8 c 0.3768(1) 0.4869(1) 0.3590(1) 1. 0 d
Si1 Si4+ 8 c 0.2717(1) 0.3415(1) 0.0505(1) 1. 0 d
Si2 Si4+ 8 c 0.4735(1) 0.3374(1) 0.7983(1) 1. 0 d
O1 O2- 8 c 0.1834(1) 0.3400(1) 0.0356(2) 1. 0 d
O2 O2- 8 c 0.5625(1) 0.3403(1) 0.8002(2) 1. 0 d
O3 O2- 8 c 0.3108(1) 0.5027(1) 0.0432(2) 1. 0 d
O4 O2- 8 c 0.4327(1) 0.4833(1) 0.6896(2) 1. 0 d
O5 O2- 8 c 0.3032(1) 0.2226(1) 0.8321(2) 1. 0 d
O6 O2- 8 c 0.4475(1) 0.1955(1) 0.6040(2) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Mg2+ 2.000
Si4+ 4.000
O2- -2.000
