#------------------------------------------------------------------------------
#$Date: 2011-09-17 21:27:16 +0100 (Sat, 17 Sep 2011) $
#$Revision: 26029 $
#$URL: svn://www.crystallography.net/cod/cif/2/2300037.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_2300037
_journal_name_full  'Journal of Applied Crystallography'
_journal_year  2003
_journal_volume  36
_journal_page_first  1361
_journal_page_last  1367
_chemical_formula_sum            'Cu0.5 Fe O4 P'
_[local]_cod_chemical_formula_sum_orig 'Cu0.50 Fe1.00 O4 P'
_chemical_formula_weight  182.59
_symmetry_cell_setting  monoclinic
_space_group_IT_number           14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_[local]_cod_cif_authors_sg_H-M  'P 21/c'
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
  1 +x,+y,+z
  2 -x,+y+1/2,-z+1/2
  -1 -x,-y,-z
  -2 +x,-y+1/2,+z+1/2
_cell_length_a  5.98701(2)
_cell_length_b  4.719891(17)
_cell_length_c  10.35657(4)
_cell_angle_alpha  90.0
_cell_angle_beta  90.8909(2)
_cell_angle_gamma  90.0
_cell_volume  292.62106
_cell_formula_units_Z  4
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_thermal_displace_type
_atom_site_occupancy
_atom_site_type_symbol
  FE1 0.5 0.0 0.0 0.0096 Uani 0.2903(14) FE
  NI2 0.5 0.0 0.0 0.0096 Uani 0.7097(14) CU
  FE3 0.23720(10) -0.02072(13) 0.28149(6) 0.00865 Uani 0.8548(7) FE
  NI4 0.23720(10) -0.02072(13) 0.28149(6) 0.00865 Uani 0.1452(7) CU
  O5 0.27786(15) 0.74901(18) 0.10184(9) 0.01102 Uani 1.0 O
  O6 0.25519(16) 0.19028(19) 0.46003(9) 0.01087 Uani 1.0 O
  O7 0.06694(14) 0.31659(18) 0.17867(9) 0.01059 Uani 1.0 O
  O8 0.46974(15) 0.27493(19) 0.15953(9) 0.00951 Uani 1.0 O
  P9 0.25937(17) 0.4263(2)  0.09766(9) 0.0079 Uani 1.0 P
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
  FE1 0.0121(5) 0.0071(5) 0.0096(5) 0.0011(5) 0.0013(4) 0.0006(5)
  NI2 0.0121(5) 0.0071(5) 0.0096(5) 0.0011(5) 0.0013(4) 0.0006(5)
  FE3 0.0082(3)  0.0098(4) 0.0080(3)  0.0008(3)  0.0013(3)  0.0005(3)
  NI4 0.0082(3)  0.0098(4) 0.0080(3)  0.0008(3)  0.0013(3)  0.0005(3)
  O5 0.0147(6) 0.0071(5) 0.0113(5) -0.0003(5) 0.0013(4) 0.0000(5)
  O6 0.0144(5) 0.0102(6) 0.0080(5) -0.0003(4) 0.0004(4) 0.0001(4)
  O7 0.0095(6) 0.0095(5) 0.0129(5) 0.0003(4) 0.0056(4) 0.0030(4)
  O8 0.0092(5) 0.0092(5) 0.0101(5) 0.0008(4) -0.0006(4) 0.0020(4)
  P9 0.0104(5) 0.0052(5) 0.0081(6) -0.0003(4) 0.0007(4) 0.0012(5)
_cod_database_code 2300037