#------------------------------------------------------------------------------
#$Date: 2008-01-26 17:25:03 +0000 (Sat, 26 Jan 2008) $
#$Revision: 20 $
#$URL: svn://www.crystallography.net/cod/cif/2/2003333.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_2003333
_journal_name_full     'Acta Crystallographica'
_journal_year          1995
_journal_volume    	C51
_journal_page_first    	549
_journal_page_last    	551
_publ_section_title
;
Neodymium Doped Sr~5~(PO~4~)~3~F and Sr~5~(VO~4~)~3~F
;
_chemical_formula_sum    	'F O12 P3 Sr5'
_chemical_formula_weight    	739.79
loop_
    _symmetry_equiv_pos_as_xyz
    'x,y,z'
    'y,y-x,-z'
    'x-y,x,-z'
    'x,y,1/2-z'
    '-y,x-y,1/2-z'
    'y-x,-x,1/2-z'
    '-x,-y,-z'
    '-y,-y+x,z'
    '-x+y,-x,z'
    '-x,-y,1/2+z'
    'y,-x+y,1/2+z'
    '-y+x,x,1/2+z'
_symmetry_space_group_name_H-M    	'P 63/m'
_cell_length_a    	9.7156(4)
_cell_length_b    	9.7156(4)
_cell_length_c    	7.2810(3)
_cell_angle_alpha    	90
_cell_angle_beta    	90
_cell_angle_gamma    	120
_cell_volume    	595.19
_cell_formula_units_Z    	2
_exptl_crystal_density_diffrn    	4.13
_exptl_crystal_density_meas    	?
_diffrn_radiation_type    	'MoK\a'
_diffrn_radiation_wavelength    	0.71069
_cell_measurement_reflns_used    	46
_cell_measurement_theta_min    	17
_cell_measurement_theta_max    	19
_exptl_absorpt_coefficient_mu    	23.73
_cell_measurement_temperature    	'room temperature'
_exptl_crystal_description    	'Irregular'
_exptl_crystal_size_max    	0.14
_exptl_crystal_size_mid    	0.10
_exptl_crystal_size_min    	0.06
_exptl_crystal_size_rad    	?
_exptl_crystal_colour    	'blue/purple'
_chemical_compound_source    	'?'
_diffrn_measurement_device    	'Stoe Stadi-4'
_diffrn_measurement_method    	'\w-2\q'
_exptl_absorpt_correction_type    	'\y scans of five reflections'
_exptl_absorpt_correction_T_min    	0.0817
_exptl_absorpt_correction_T_max    	0.2043
_diffrn_reflns_number    	3682
_reflns_number_total    	942
_reflns_number_observed    	460
_reflns_observed_criterion    	'I>3\s(I)'
_diffrn_reflns_av_R_equivalents    	0.075
_diffrn_reflns_theta_max    	35
_diffrn_reflns_limit_h_min    	-13
_diffrn_reflns_limit_h_max    	13
_diffrn_reflns_limit_k_min    	-15
_diffrn_reflns_limit_k_max    	15
_diffrn_reflns_limit_l_min    	-11
_diffrn_reflns_limit_l_max    	11
_diffrn_standards_number    	3
_diffrn_standards_interval_count    	?
_diffrn_standards_interval_time    	60
_diffrn_standards_decay_%    	1
_refine_ls_structure_factor_coef    	F
_refine_ls_R_factor_obs    	0.023
_refine_ls_wR_factor_obs    	0.029
_refine_ls_goodness_of_fit_obs    	0.84
_refine_ls_number_reflns    	460
_refine_ls_number_parameters    	51
_refine_ls_hydrogen_treatment    	?
_refine_ls_weighting_scheme
;Weighting scheme: Chebychev polynomial with parameters 7.0, 8.44, 3.09
;
_refine_ls_shift/esd_max    	0.002
_refine_diff_density_max    	0.881
_refine_diff_density_min    	-0.741
_refine_ls_extinction_method    	'secondary (Larson, 1970)'
_refine_ls_extinction_coef    	67(3)
_atom_type_scat_source    	'IntTabIV'
loop_
    _atom_site_label
    _atom_site_occupancy
    _atom_site_fract_x
    _atom_site_fract_y
    _atom_site_fract_z
    _atom_site_U_iso_or_equiv
    Sr(1) 0.996(3) .3333 .6667 -.0002(1) .0098(3)
    Sr(2) 0.989(3) .23910(7) -.01445(7) .2500 .0092(3)
    Nd(2) 0.009(2) .23910(7) -.01445(7) .2500 .0092(3)
    O(1) 1.0 .3306(6) .4810(6) .2500 .011(2)
    O(2) 1.0 .5827(5) .4644(6) .2500 .010(3)
    O(3) 1.0 .3441(4) .2612(4) .0788(5) .013(2)
    P(1) 0.975(5) .3992(2) .3685(2) .2500 .0066(6)
    F(1) 1.0 .0000 .0000 .2500 .021(6)