data_2013840
_journal_name_full  'Acta Crystallographica, Section C'
_journal_year  2004
_journal_volume  60
_journal_page_first  i1
_journal_page_last  i2
_publ_section_title
;
Lead bismuth calcium sodium phosphate of apatite structure:
Pb~4.6~Bi~0.4~Ca~2.6~Na~2.4~(PO~4~)~6~.
;
loop_
_publ_author_name
  'Besma Hamdi'
  'Jean-Michel Savariault'
  'Hafed El Feki'
  'Abdelhamid Ben Salah'
_chemical_name_common  'lead bismuth calcium sodium phosphate'
_chemical_formula_sum  'Bi0.40 Ca2.59 Na2.39 O24 P6 Pb4.61'
_chemical_formula_iupac  'Pb4.6 Bi0.4 Ca2.6 Na2.4 (PO4)6'
_chemical_formula_weight  1768.64
_chemical_melting_point  1373K
_symmetry_cell_setting  hexagonal
_symmetry_space_group_name_H-M  'P 63/m'
_symmetry_space_group_name_Hall  '-P 6c'
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
  '-x, -y, z+1/2'
  '-y, x-y, z'
  '-x+y, -x, z'
  'x-y, x, z+1/2'
  'y, -x+y, z+1/2'
  '-x, -y, -z'
  'x, y, -z-1/2'
  'y, -x+y, -z'
  'x-y, x, -z'
  '-x+y, -x, -z-1/2'
  '-y, x-y, -z-1/2'
_cell_length_a  9.5953(6)
_cell_length_b  9.5953(6)
_cell_length_c  7.0418(4)
_cell_angle_alpha  90.00
_cell_angle_beta  90.00
_cell_angle_gamma  120.00
_cell_volume  561.48(6)
_cell_formula_units_Z  1
_cell_measurement_temperature  293(2)
_exptl_crystal_density_diffrn  5.231
_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
  Ca1 0.6667 0.3333 -0.0052(2) 0.0143(4) Uani d SP 0.648(5) . . Ca
  Na1 0.6667 0.3333 -0.0052(2) 0.0143(4) Uani d SP 0.324(12) . . Na
  Pb1 0.6667 0.3333 -0.0052(2) 0.0143(4) Uani d SP 0.030(2) . . Pb
  Bi2 0.74931(3) 0.00171(3) 0.2500 0.01689(7) Uani d SP 0.067(12) . . Bi
  Pb2 0.74931(3) 0.00171(3) 0.2500 0.01689(7) Uani d SP 0.749(15) . . Pb
  Na2 0.74931(3) 0.00171(3) 0.2500 0.01689(7) Uani d SP 0.182(13) . . Na
  P 0.40658(14) 0.02788(13) 0.2500 0.0103(3) Uani d S 1 . . P
  O1 0.5932(5) 0.1229(5) 0.2500 0.0238(9) Uani d S 1 . . O
  O2 0.3432(5) -0.1518(4) 0.2500 0.0181(7) Uani d S 1 . . O
  O3 0.3512(4) 0.0836(4) 0.4240(5) 0.0262(7) 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
  Ca1 0.0159(4) 0.0158(4) 0.0112(6) 0.00791(19) 0.000 0.000
  Na1 0.0159(4) 0.0158(4) 0.0112(6) 0.00791(19) 0.000 0.000
  Pb1 0.0159(4) 0.0158(4) 0.0112(6) 0.00791(19) 0.000 0.000
  Bi2 0.02006(11) 0.01364(9) 0.01789(11) 0.00912(7) 0.000 0.000
  Pb2 0.02006(11) 0.01364(9) 0.01789(11) 0.00912(7) 0.000 0.000
  Na2 0.02006(11) 0.01364(9) 0.01789(11) 0.00912(7) 0.000 0.000
  P 0.0121(4) 0.0089(4) 0.0095(5) 0.0050(3) 0.000 0.000
  O1 0.0137(14) 0.0190(16) 0.035(3) 0.0056(13) 0.000 0.000
  O2 0.0233(17) 0.0100(12) 0.0204(19) 0.0078(12) 0.000 0.000
  O3 0.0451(18) 0.0239(13) 0.0161(14) 0.0221(13) 0.0131(13) 0.0050(11)
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
  Pb1 O2 9_665 2.418(3) yes
  Pb1 O2 7_655 2.418(3) ?
  Pb1 O2 10 2.418(3) ?
  Pb1 O1 . 2.526(3) yes
  Pb1 O1 3_655 2.526(3) ?
  Pb1 O1 4_665 2.526(3) ?
  Pb1 O3 12_656 2.824(4) yes
  Pb1 O3 11_666 2.824(4) ?
  Pb1 O3 8_556 2.824(4) ?
  Pb1 P . 3.2762(12) ?
  Pb1 P 3_655 3.2762(12) ?
  Pb1 P 4_665 3.2762(12) ?
  Pb2 O1 . 2.310(4) yes
  Pb2 O3 2_654 2.466(3) yes
  Pb2 O3 7_656 2.466(3) yes
  Pb2 O3 12_656 2.548(3) yes
  Pb2 O3 3_655 2.548(3) yes
  Pb2 O2 4_655 2.948(4) yes
  Pb2 P 3_655 3.1500(12) ?
  Pb2 Pb1 7_655 4.0505(7) ?
  Pb2 Pb1 2_655 4.0505(7) ?
  Pb2 Pb1 8_556 4.0630(8) ?
  P O2 . 1.515(4) yes
  P O3 8_556 1.534(3) yes
  P O3 . 1.534(3) yes
  P O1 . 1.551(4) yes
  P Pb2 4_665 3.1500(12) ?
  P Pb1 8_556 3.2762(12) ?
  O1 Pb1 8_556 2.526(3) ?
  O2 Pb1 7_655 2.418(3) ?
  O2 Pb1 2_655 2.418(3) ?
  O2 Pb2 3_545 2.948(4) ?
  O3 Pb2 7_656 2.466(3) ?
  O3 Pb2 4_665 2.548(3) ?
  O3 Pb1 8_556 2.824(4) ?