#------------------------------------------------------------------------------
#$Date: 2018-09-27 06:13:35 +0200 (Thu, 27 Sep 2018) $
#$Revision: 211196 $
#$URL: svn://saulius.grazulis.lt/cod-secondary/cif/1/53/16/1531682.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_1531682
loop_
_publ_author_name
'Lauxmann, P.'
'Schleid, T.'
_publ_section_title
;
 Cu1.45 Er0.85 S2: ein Kupfer(I) - Erbium(III) - Sulfid mit
 kationendefekter (Ca Al2 Si2)-Struktur
;
_journal_name_full
'Zeitschrift fuer Anorganische und Allgemeine Chemie'
_journal_page_first              9
_journal_page_last               11
_journal_volume                  627
_journal_year                    2001
_chemical_formula_sum            'Cu1.45 Er0.85 S2'
_space_group_IT_number           164
_symmetry_space_group_name_Hall  '-P 3 2"'
_symmetry_space_group_name_H-M   'P -3 m 1'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            1
_cell_length_a                   3.8951
_cell_length_b                   3.8951
_cell_length_c                   6.2714
_cell_volume                     82.401
_citation_journal_id_ASTM        ZAACAB
_cod_data_source_file            Lauxmann_ZAACAB_2001_62.cif
_cod_data_source_block           Cu1.45Er0.85S2
_cod_original_cell_volume        82.40098
_cod_database_code               1531682
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-y,x-y,z
-x+y,-x,z
y,x,-z
-x,-x+y,-z
x-y,-y,-z
-x,-y,-z
y,-x+y,-z
x-y,x,-z
-y,-x,z
x,x-y,z
-x+y,y,z
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
Er1 Er+3 0 0 0 0.851 0.0
S1 S-2 0.3333 0.6667 0.2446 1 0.0
Cu1 Cu+1 0.3333 0.6667 0.6212 0.726 0.0
