#------------------------------------------------------------------------------
#$Date: 2009-11-16 03:43:51 +0200 (Mon, 16 Nov 2009) $
#$Revision: 853 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/2012794.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_2012794
_journal_name_full  'Acta Crystallographica, Section C'
_journal_year  2002
_journal_volume  58
_journal_page_first  i98
_journal_page_last  i100
_publ_section_title
;
Na~1.72~Mn~3.28~(AsO~4~)~3~
;
_space_group_IT_number           15
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_[local]_cod_cif_authors_sg_H-M  'C 2/c'
loop_
_publ_author_name
  'Brahim Ayed'
  'Mohamed Krifa'
  'Amor Haddad'
_chemical_formula_sum  'As3 Mn3.28 Na1.72 O12'
_chemical_formula_structural  'Na1.72 Mn3.28 (As O4)3'
_chemical_formula_iupac  'Na1.72 Mn3.28 (As O4)3'
_chemical_formula_weight  636.49
_symmetry_cell_setting  monoclinic
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
  '-x, y, -z+1/2'
  'x+1/2, y+1/2, z'
  '-x+1/2, y+1/2, -z+1/2'
  '-x, -y, -z'
  'x, -y, z-1/2'
  '-x+1/2, -y+1/2, -z'
  'x+1/2, -y+1/2, z-1/2'
_cell_length_a  12.1975(10)
_cell_length_b  12.9531(10)
_cell_length_c  6.754(2)
_cell_angle_alpha  90.00
_cell_angle_beta  113.85(4)
_cell_angle_gamma  90.00
_cell_volume  976.1(3)
_cell_formula_units_Z  4
_cell_measurement_temperature  293(2)
_exptl_crystal_density_diffrn  4.331
_diffrn_ambient_temperature  293(2)
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_type_symbol
  As1 0.26553(11) 0.39072(10) 0.37208(19) 0.0130(4) Uani d . 1 . . As
  As2 0.5000 0.21371(14) 0.2500 0.0137(5) Uani d S 1 . . As
  Mn1 0.5000 0.2313(2) -0.2500 0.0154(6) Uani d S 1 . . Mn
  Mn3 0.21981(18) 0.15604(17) 0.1346(3) 0.0206(5) Uani d . 1 . . Mn
  Na1 0.5000 0.5112(7) 0.7500 0.0286(19) Uani d S 1 . . Na
  Mn2 0.5000 0.0000 0.0000 0.031(2) Uani d SP 0.28(3) . . Mn
  Na2 0.5000 0.0000 0.0000 0.031(2) Uani d SP 0.72(3) . . Na
  O1 0.1193(7) 0.4051(7) 0.3111(13) 0.0166(18) Uani d . 1 . . O
  O2 0.4555(8) 0.2890(7) 0.0250(12) 0.0154(18) Uani d . 1 . . O
  O3 0.3383(8) 0.5049(7) 0.3914(14) 0.022(2) Uani d . 1 . . O
  O4 0.3378(8) 0.3313(7) 0.6133(14) 0.020(2) Uani d . 1 . . O
  O5 0.2791(8) 0.3175(8) 0.1736(15) 0.024(2) Uani d . 1 . . O
  O6 0.3957(10) 0.1303(8) 0.2570(18) 0.037(3) Uani d . 1 . . O
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
  As1 0.0104(6) 0.0155(7) 0.0104(6) -0.0007(5) 0.0015(4) 0.0026(5)
  As2 0.0216(10) 0.0083(9) 0.0076(8) 0.000 0.0021(7) 0.000
  Mn1 0.0145(13) 0.0122(13) 0.0222(14) 0.000 0.0103(11) 0.000
  Mn3 0.0200(11) 0.0228(12) 0.0179(11) -0.0035(9) 0.0064(8) 0.0000(8)
  Na1 0.018(4) 0.046(5) 0.019(4) 0.000 0.005(3) 0.000
  Mn2 0.043(4) 0.014(3) 0.019(3) -0.003(3) -0.004(2) 0.000(2)
  Na2 0.043(4) 0.014(3) 0.019(3) -0.003(3) -0.004(2) 0.000(2)
  O1 0.008(4) 0.020(5) 0.020(4) 0.001(4) 0.003(3) 0.000(4)
  O2 0.015(4) 0.021(5) 0.009(4) -0.002(4) 0.004(3) 0.006(4)
  O3 0.019(4) 0.021(5) 0.022(4) -0.006(4) 0.006(4) 0.004(4)
  O4 0.027(5) 0.018(5) 0.013(4) 0.009(4) 0.007(4) -0.003(4)
  O5 0.025(5) 0.032(6) 0.018(4) -0.001(4) 0.012(4) 0.001(4)
  O6 0.047(7) 0.020(6) 0.039(6) -0.002(5) 0.012(5) 0.005(5)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
  As1 O1 . 1.671(8) y
  As1 O4 . 1.692(9) y
  As1 O3 . 1.703(9) y
  As1 O5 . 1.704(9) y
  As2 O6 . 1.684(11) y
  As2 O6 2_655 1.684(11) n
  As2 O2 2_655 1.699(8) n
  As2 O2 . 1.699(8) y
  Mn1 O1 7 2.218(9) y
  Mn1 O1 8 2.218(9) n
  Mn1 O4 2_655 2.230(9) y
  Mn1 O4 1_554 2.230(9) n
  Mn1 O2 . 2.262(9) y
  Mn1 O2 2_654 2.262(9) n
  Mn3 O6 . 1.990(12) y
  Mn3 O3 4_545 2.065(9) y
  Mn3 O2 7 2.093(9) y
  Mn3 O4 7_556 2.094(9) y
  Mn3 O5 7 2.115(9) y
  Mn3 O5 . 2.193(11) y
  Na1 O3 . 2.429(9) y
  Na1 O3 2_656 2.429(9) n
  Na1 O3 6_566 2.524(9) y
  Na1 O3 5_666 2.524(9) n
  Na1 O2 5_666 2.939(12) y
  Na1 O2 6_566 2.939(12) n
  Na1 O4 . 2.953(12) y
  Na1 O4 2_656 2.953(12) n
  Mn2 O6 6 2.340(11) y
  Mn2 O6 2_655 2.340(11) n
  Mn2 O1 7 2.360(8) y
  Mn2 O1 3_545 2.360(8) n
  Na2 O6 6 2.340(11) n
  Na2 O6 2_655 2.340(11) y
  Na2 O1 7 2.360(8) y
  Na2 O1 3_545 2.360(8) n
  Na2 O1 4_545 2.600(8) y
  Na2 O1 8 2.600(8) n