#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/01/12/1011202.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_1011202
loop_
_publ_author_name
'Brown, G B'
'West, J'
_publ_section_title
;
The structure of monticellite (Mg Ca Si O4).
;
_journal_coden_ASTM              ZEKGAX
_journal_name_full
;
Zeitschrift fuer Kristallographie, Kristallgeometrie, Kristallphysik,
Kristallchemie (-144,1977)
;
_journal_page_first              154
_journal_page_last               161
_journal_volume                  66
_journal_year                    1927
_chemical_formula_structural     'Ca Mg (Si O4)'
_chemical_formula_sum            'Ca Mg O4 Si'
_chemical_name_mineral           Monticellite
_chemical_name_systematic        'Calcium magnesium silicate'
_space_group_IT_number           62
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      62
_symmetry_space_group_name_Hall  '-P 2c 2ab'
_symmetry_space_group_name_H-M   'P b n m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   4.815
_cell_length_b                   11.08
_cell_length_c                   6.37
_cell_volume                     339.8
_cod_database_code               1011202
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
1/2-x,1/2+y,1/2-z
-x,-y,1/2+z
1/2+x,1/2-y,-z
-x,-y,-z
1/2+x,1/2-y,1/2+z
x,y,1/2-z
1/2-x,1/2+y,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+ 4 a 0. 0. 0. 1. 0 d
Ca1 Ca2+ 4 c -0.017 0.257 0.25 1. 0 d
Si1 Si4+ 4 c 0.403 0.086 0.25 1. 0 d
O1 O2- 4 c -0.236 0.067 0.25 1. 0 d
O2 O2- 4 c -0.264 0.464 0.25 1. 0 d
O3 O2- 8 d 0.25 0.153 0.03 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Mg2+ 2.000
Ca2+ 2.000
Si4+ 4.000
O2- -2.000
