#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/01/02/1010215.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_1010215
loop_
_publ_author_name
'Warren, B E'
_publ_section_title
;
The Structure of Melitite (Ca, Na)₂ (Mg, Al)₁ (Si, Al)₂ O₇
;
_journal_coden_ASTM              ZEKGAX
_journal_name_full
;
Zeitschrift fuer Kristallographie, Kristallgeometrie, Kristallphysik,
Kristallchemie (-144,1977)
;
_journal_page_first              131
_journal_page_last               138
_journal_volume                  74
_journal_year                    1930
_chemical_formula_analytical     '(Ca, Na)2 (Mg, Al)1 (Si, Al)2 O7'
_chemical_formula_structural     'Ca2 Mg Si2 O7'
_chemical_formula_sum            'Ca2 Mg O7 Si2'
_chemical_name_systematic        'Dicalcium magnesium disilicate'
_space_group_IT_number           113
_symmetry_cell_setting           tetragonal
_symmetry_Int_Tables_number      113
_symmetry_space_group_name_Hall  'P -4 2ab'
_symmetry_space_group_name_H-M   'P -4 21 m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   7.73
_cell_length_b                   7.73
_cell_length_c                   5.01
_cell_volume                     299.4
_cod_database_code               1010215
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
1/2-x,1/2+y,-z
-x,-y,z
1/2+x,1/2-y,-z
-y,x,-z
1/2+y,1/2+x,z
y,-x,-z
1/2-y,1/2-x,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
Ca1 Ca2+ 4 e 0.33 0.17 -0.49 1. 0 d
Si1 Si4+ 4 e 0.14 0.36 -0.05 1. 0 d
Mg1 Mg2+ 2 a 0. 0. 0. 1. 0 d
O1 O2- 2 c 0.5 0. 0.19 1. 0 d
O2 O2- 4 e 0.14 0.36 0.26 1. 0 d
O3 O2- 8 f 0.08 0.18 -0.19 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Ca2+ 2.000
Si4+ 4.000
Mg2+ 2.000
O2- -2.000
