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#$Date: 2016-01-09 14:13:26 +0200 (Sat, 09 Jan 2016) $
#$Revision: 173986 $
#$URL: svn://www.crystallography.net/cod/cif/1/54/20/1542056.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_1542056
loop_
_publ_author_name
'Maslenikova, A.V.'
'Zaitsev, V.N.'
'Rozhdestvenskaya, I.V.'
_publ_section_title
;
 Refinement of the structures of high-calcium monoclinic pyroxenes
;
_journal_name_full               Kristallografiya
_journal_page_first              266
_journal_page_last               273
_journal_volume                  23
_journal_year                    1978
_chemical_formula_sum            'Al0.06 Ca0.79 Fe0.68 Mg0.47 O6 Si2'
_chemical_name_systematic        'Ca.79 Al.06 Fe.08 Mg.47 Fe.60 Si2 O6'
_space_group_IT_number           15
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 105.7
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.766
_cell_length_b                   8.598
_cell_length_c                   5.246
_cell_volume                     424.062
_citation_journal_id_ASTM        KRISAJ
_cod_data_source_file            Maslenikova_KRISAJ_1978_791.cif
_cod_data_source_block           Al0.06Ca0.79Fe0.68Mg0.47O6Si2
_cod_original_cell_volume        424.0623
_cod_database_code               1542056
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,y,-z+1/2
-x,-y,-z
x,-y,z-1/2
x+1/2,y+1/2,z
-x+1/2,y+1/2,-z+1/2
-x+1/2,-y+1/2,-z
x+1/2,-y+1/2,z-1/2
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_U_iso_or_equiv
O3 O-2 0.35101 0.02006 -0.00355 1 0.0
Si1 Si+4 0.28757 0.09246 0.232 1 0.0
Al1 Al+3 0 0.299 0.25 0.06 0.0
Fe1 Fe+3 0 0.299 0.25 0.08 0.0
O1 O-2 0.11691 0.0001 0.14489 1 0.0
Ca1 Ca+2 0 0.299 0.25 0.79 0.0
Mg1 Mg+2 0 0.299 0.25 0.07 0.0
Fe2 Fe+2 0 0.90692 0.25 0.6 0.0
Mg2 Mg+2 0 0.90692 0.25 0.4 0.0
O2 O-2 0.36299 0.24877 0.32258 1 0.0
