#------------------------------------------------------------------------------
#$Date: 2011-03-05 02:51:37 +0000 (Sat, 05 Mar 2011) $
#$Revision: 12351 $
#$URL: svn://www.crystallography.net/cod/cif/2/2104905.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_2104905
loop_
_publ_author_name
'Kanzaki, Masami'
'Xue, Xianyu'
'Reibstein, Sindy'
'Berryman, Eleanor'
'Namgung, Seonyi'
_publ_section_title
;
 Structures of two new high-pressure forms of AlPO~4~ by X-ray powder
 diffraction and NMR spectroscopy
;
_journal_coeditor_code           WH5011
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              30
_journal_page_last               40
_journal_volume                  67
_journal_year                    2011
_chemical_formula_analytical     'Al O4 P'
_chemical_formula_moiety         'Al O4 P'
_chemical_formula_structural     'Al P O4 '
_chemical_formula_sum            'Al O4 P'
_chemical_formula_weight         121.95
_chemical_name_common            'aluminum orthophosphate'
_chemical_name_systematic        ' AlPO4'
_space_group_crystal_system      'P -1'
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                98.2630(7)
_cell_angle_beta                 104.6220(8)
_cell_angle_gamma                102.1398(8)
_cell_formula_units_Z            6
_cell_length_a                   6.13280(10)
_cell_length_b                   7.51510(10)
_cell_length_c                   8.58010(10)
_cell_measurement_temperature    300
_cell_volume                     365.895(9)
_computing_molecular_graphics    VESTA
_computing_structure_refinement  RIETAN-FP
_computing_structure_solution    FOX
_diffrn_ambient_temperature      300
_diffrn_measurement_device_type  Debye-Scherrer
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     1.00036
_exptl_absorpt_coefficient_mu    3.24
_pd_char_colour                  white
_pd_char_particle_morphology     powder
_pd_instr_location
; BL19B2, SPring-8
  1-1 Koto, Sayo-cho,
  Hyogo 679-5198
  Japam
;
_pd_meas_2theta_range_inc        0.010
_pd_meas_2theta_range_max        76.990
_pd_meas_2theta_range_min        5.910
_pd_meas_number_of_points        6886
_pd_meas_scan_method             step
_pd_prep_cool_rate               30000
_pd_prep_pressure                6000000
_pd_prep_temperature             1523(2)
_pd_proc_2theta_range_inc        0.010
_pd_proc_2theta_range_max        76.990
_pd_proc_2theta_range_min        5.910
_pd_proc_info_excluded_regions
'0-5.9, 8.7-9.3, 12.8-13.7, 15.0-15.7, 77.0-80'
_pd_proc_ls_background_function  'Legendre polynomial x background data'
_pd_proc_ls_pref_orient_corr     'March-Dollase function'
_pd_proc_ls_profile_function     'Splitted Pseudo-Voigt'
_pd_proc_ls_prof_R_factor        0.033
_pd_proc_ls_prof_wR_expected     0.031
_pd_proc_ls_prof_wR_factor       0.045
_pd_proc_wavelength              1.00036
_pd_spec_mounting                ' capillary'
_pd_spec_mount_mode              transmission
_pd_spec_shape                   cylinder
_pd_spec_size_axial              3.0
_pd_spec_size_equat              0.3
_pd_spec_size_thick              0.3
_refine_ls_goodness_of_fit_all   1.43
_refine_ls_number_constraints    39
_refine_ls_number_parameters     130
_refine_ls_number_restraints     0
_[local]_cod_data_source_file    wh5011.cif
_[local]_cod_data_source_block   Pbar1
_cod_original_cell_volume        365.90(10)
_cod_database_code               2104905
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,-y,-z
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_thermal_displace_type
_atom_site_occupancy
Al3+ Al1 0.7618(4) 0.6879(4) 0.4185(3) Biso 1.0
Al3+ Al2 0.4695(4) 0.8960(4) 0.2105(3) Biso 1.0
Al3+ Al3 0.9820(5) 0.3015(4) 0.0226(3) Biso 1.0
P P1 0.0083(4) 0.0074(3) 0.2594(2) Biso 1.0
P P2 0.1993(3) 0.5970(3) 0.3444(3) Biso 1.0
P P3 0.5223(4) 0.3020(3) 0.1316(3) Biso 1.0
O2- O11 0.9463(7) 0.1423(6) 0.1537(5) Biso 1.0
O2- O12 0.7696(8) 0.8770(6) 0.2642(3) Biso 1.0
O2- O13 0.1342(7) 0.8740(6) 0.1690(5) Biso 1.0
O2- O14 0.1768(7) 0.0967(6) 0.4309(5) Biso 1.0
O2- O21 0.0558(7) 0.5307(6) 0.1543(4) Biso 1.0
O2- O22 0.2652(7) 0.4339(6) 0.4180(5) Biso 1.0
O2- O23 0.0650(7) 0.7026(6) 0.4317(5) Biso 1.0
O2- O24 0.4380(8) 0.7370(5) 0.3525(5) Biso 1.0
O2- O31 0.3516(7) 0.7298(5) 0.0127(5) Biso 1.0
O2- O32 0.5181(7) 0.1299(5) 0.2119(5) Biso 1.0
O2- O33 0.2772(7) 0.3054(6) 0.0374(5) Biso 1.0
O2- O34 0.6533(6) 0.4772(6) 0.2497(5) Biso 1.0
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
? ? ? ? ?
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
? ? ? ? ? ? ? ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
? ? ? ? ? ?