/usr/share/avogadro/crystals/halides/CrCl3.cif is in avogadro-data 1.2.0-3.
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#$Date: 2010-01-30 13:59:17 +0000 (Sat, 30 Jan 2010) $
#$Revision: 966 $
#$URL: svn://cod.ibt.lt/cod/cif/1/1010575.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_1010575
_chemical_name_systematic 'Chromium chloride'
_chemical_formula_structural 'Cr Cl3'
_chemical_formula_sum 'Cl3 Cr'
_publ_section_title
;
The Structure of Chromium Trichloride Cr Cl~3~
;
loop_
_publ_author_name 'Wooster, N'
_journal_name_full
;
Zeitschrift fuer Kristallographie, Kristallgeometrie, Kristallphysik,
Kristallchemie (-144,1977)
;
_journal_coden_ASTM ZEKGAX
_journal_volume 74
_journal_year 1930
_journal_page_first 363
_journal_page_last 374
_cell_length_a 6.017(1)
_cell_length_b 6.017(1)
_cell_length_c 17.3(1)
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 120
_cell_volume 542.4
_cell_formula_units_Z 6
_exptl_crystal_density_meas 2.87
_symmetry_space_group_name_H-M 'P 32 1 2'
_symmetry_Int_Tables_number 153
_symmetry_cell_setting trigonal
loop_
_symmetry_equiv_pos_as_xyz
'x,y,z'
'-y,x-y,2/3+z'
'y-x,-x,1/3+z'
'-y,-x,1/3-z'
'y-x,y,2/3-z'
'x,x-y,-z'
loop_
_atom_type_symbol
_atom_type_oxidation_number
Cr3+ 3.000
Cl1- -1.000
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
Cr1 Cr3+ 3 b 0.2222 0.1111 0. 1. 0 d
Cr2 Cr3+ 3 b 0.8889 0.4444 0. 1. 0 d
Cl1 Cl1- 6 c 0.8889 0.1111 0.0731 1. 0 d
Cl2 Cl1- 6 c 0.5556 0.4444 0.0731 1. 0 d
Cl3 Cl1- 6 c 0.2222 0.7778 0.0731 1. 0 d
_cod_database_code 1010575
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