#------------------------------------------------------------------------------
#$Date: 2016-02-13 20:28:24 +0100 (Sat, 13 Feb 2016) $
#$Revision: 176429 $
#$URL: svn://saulius.grazulis.lt/cod-secondary/cif/2/02/03/2020368.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# 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_2020368
loop_
_publ_author_name
'Moqine, A.'
'Boukhari, A.'
'Holt, E.M.'
_publ_section_title
;
 Structure of BaCuP2O7
;
_journal_name_full               'Acta Crystallographica C (39,1983-)'
_journal_page_first              2294
_journal_page_last               2297
_journal_volume                  47
_journal_year                    1991
_chemical_formula_sum            'Ba Cu O7 P2'
_chemical_name_systematic        'Ba Cu (P2 O7)'
_space_group_IT_number           2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                90.83
_cell_angle_beta                 95.58
_cell_angle_gamma                103
_cell_formula_units_Z            2
_cell_length_a                   7.353
_cell_length_b                   7.578
_cell_length_c                   5.231
_cell_volume                     282.462
_citation_journal_id_ASTM        ACSCEE
_cod_data_source_file            Moqine_ACSCEE_1991_1592.cif
_cod_data_source_block           Ba1Cu1O7P2
_cod_original_cell_volume        282.4617
_cod_original_formula_sum        'Ba1 Cu1 O7 P2'
_cod_database_code               2020368
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-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
O5 O-2 0.2823 0.4009 -0.4394 1 0.0
Ba1 Ba+2 0.2241 0.0736 -0.2023 1 0.0
O7 O-2 0.3276 0.4117 0.0877 1 0.0
O6 O-2 0.0198 0.2527 0.2258 1 0.0
Cu1 Cu+2 -0.3582 0.401 0.1848 1 0.0
O1 O-2 0.3847 0.7901 -0.4367 1 0.0
O2 O-2 0.1567 0.9286 0.2903 1 0.0
P2 P+5 0.187 0.4029 0.2883 1 0.0
P1 P+5 0.2673 0.7849 0.3046 1 0.0
O4 O-2 0.1206 0.5921 0.2692 1 0.0
O3 O-2 0.3892 0.7956 0.0814 1 0.0
