#------------------------------------------------------------------------------
#$Date: 2015-10-05 15:41:19 +0200 (Mon 05 de Oct de 2015) $
#$Revision: 160391 $
#$URL: svn://www.crystallography.net/cod/cif/1/53/40/1534071.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_1534071
loop_
_publ_author_name
'Ludwig, M.'
_publ_section_title
;
 Anwendung quantenmechanischer ab initio Rechnungen zum Studium
 ausgewaehlter Kristallstrukturprobleme
;
_journal_name_full               'Dissertation Thesis Darmstadt'
_journal_page_first              1
_journal_page_last               1
_journal_volume                  1998
_journal_year                    1998
_chemical_formula_sum            'Ca7 N2 Tl3'
_chemical_name_systematic        '(Ca7 N2) Tl3'
_space_group_IT_number           65
_symmetry_space_group_name_Hall  '-C 2 2'
_symmetry_space_group_name_H-M   'C m m m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   4.9
_cell_length_b                   24.7603
_cell_length_c                   4.88
_cell_volume                     592.068
_citation_journal_id_ASTM        DIDARL
_cod_data_source_file            Ludwig_DIDARL_1998_708.cif
_cod_data_source_block           Ca7N2Tl3
_cod_original_cell_volume        592.0683
_cod_database_code               1534071
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,z
x,-y,-z
-x,y,-z
-x,-y,-z
x,y,-z
-x,y,z
x,-y,z
x+1/2,y+1/2,z
-x+1/2,-y+1/2,z
x+1/2,-y+1/2,-z
-x+1/2,y+1/2,-z
-x+1/2,-y+1/2,-z
x+1/2,y+1/2,-z
-x+1/2,y+1/2,z
x+1/2,-y+1/2,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
Ca4 Ca 0 0 0 1 0.0
N1 N 0 0.1027 0 1 0.0
Ca3 Ca 0 0.40004 0 1 0.0
Ca2 Ca 0 0.1982 0 1 0.0
Tl1 Tl 0 0.29317 0.5 1 0.0
Tl2 Tl 0.5 0 0.5 1 0.0
Ca1 Ca 0 0.0998 0.5 1 0.0
