#------------------------------------------------------------------------------
#$Date: 2024-05-16 08:36:09 +0200 (Thu, 16 May 2024) $
#$Revision: 291877 $
#$URL: svn://saulius.grazulis.lt/cod-secondary/cif/9/01/23/9012340.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided the American Mineralogist Crystal Structure Database,
# http://rruff.geo.arizona.edu/AMS/amcsd.php
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_9012340
loop_
_publ_author_name
'Lutz, H. D.'
'Jung, M.'
'Waschenbach, G.'
_publ_section_title
;
 Kristallstrukturen des lollingits FeAs2 und des pyrits RuTe2
;
_journal_name_full
'Zeitschrift fur Anorganische und Allgemeine Chemie'
_journal_page_first              87
_journal_page_last               91
_journal_paper_doi               10.1002/zaac.19875541110
_journal_volume                  554
_journal_year                    1987
_chemical_compound_source        Synthetic
_chemical_formula_sum            'As2 Fe'
_chemical_name_mineral           Lollingite
_space_group_IT_number           58
_symmetry_space_group_name_Hall  '-P 2 2n'
_symmetry_space_group_name_H-M   'P n n m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   5.3001
_cell_length_b                   5.9838
_cell_length_c                   2.8821
_cell_formula_units_Z            2
_cell_volume                     91.405
_database_code_amcsd             0015792
_exptl_crystal_density_diffrn    7.473
_cod_original_formula_sum        'Fe As2'
_cod_database_code               9012340
loop_
_space_group_symop_operation_xyz
x,y,z
1/2+x,1/2-y,1/2+z
1/2-x,1/2+y,1/2-z
1/2-x,1/2+y,1/2+z
1/2+x,1/2-y,1/2-z
x,y,-z
-x,-y,z
-x,-y,-z
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
Fe 0.00710 0.00550 0.00460 -0.00010 0.00000 0.00000
As 0.00770 0.00570 0.00560 -0.00070 0.00000 0.00000
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Fe 0.00000 0.00000 0.00000
As 0.17600 0.36250 0.00000
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0015792
