#------------------------------------------------------------------------------
#$Date: 2009-11-14 13:09:05 +0000 (Sat, 14 Nov 2009) $
#$Revision: 846 $
#$URL: svn://www.crystallography.net/cod/cif/2/2003438.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_2003438
_journal_name_full               'Acta Crystallographica C'
_journal_volume                  51
_journal_year         1995
_journal_page_first    	796
_journal_page_last    	798
_publ_section_title
;
CaV~2~O(PO~4~)~2~, Isotypic with the Cd Phase
;
_chemical_formula_moiety    	'Ca1 P2 O9 V2'
_chemical_formula_sum    	'Ca1 P2 O9 V2'
_chemical_formula_weight    	347.9
loop_
    _symmetry_equiv_pos_as_xyz
    'x,y,z'
    '1/2+x,y,1/2-z'
    'x,1/2-y,z'
    '1/2-x,1/2+y,1/2+z'
    '-x,-y,-z'
    '1/2-x,-y,1/2+z'
    '-x,1/2+y,-z'
    '1/2+x,1/2-y,1/2-z'
_symmetry_space_group_name_H-M    	'P n m a'
_cell_length_a    	14.192(1)
_cell_length_b    	6.424(1)
_cell_length_c    	7.317(1)
_cell_angle_alpha    	90
_cell_angle_beta    	90
_cell_angle_gamma    	90
_cell_volume    	667.1(1)
_cell_formula_units_Z    	4
_exptl_crystal_density_diffrn    	3.46
_exptl_crystal_density_meas    	?
_diffrn_radiation_type    	'MoK\a'
_diffrn_radiation_wavelength    	0.71073
_cell_measurement_reflns_used    	25
_cell_measurement_theta_min    	18
_cell_measurement_theta_max    	22
_exptl_absorpt_coefficient_mu    	3.968
_cell_measurement_temperature    	294
_exptl_crystal_description    	'lamellar'
_exptl_crystal_size_max    	0.077
_exptl_crystal_size_mid    	0.051
_exptl_crystal_size_min    	0.039
_exptl_crystal_size_rad    	?
_exptl_crystal_colour    	'black'
_chemical_compound_source    	'solid-state synthesis'
_diffrn_measurement_device    	'Enraf-Nonius CAD4'
_diffrn_measurement_method    	'bisect'
_exptl_absorpt_correction_type    	'significant when \ml > 10'
_exptl_absorpt_correction_T_min    	?
_exptl_absorpt_correction_T_max    	?
_diffrn_reflns_number    	3133
_reflns_number_total    	3133
_reflns_number_observed    	914
_reflns_observed_criterion    	>3\s(I)
_diffrn_reflns_av_R_equivalents    	?
_diffrn_reflns_theta_max    	45
_diffrn_reflns_limit_h_min    	0
_diffrn_reflns_limit_h_max    	28
_diffrn_reflns_limit_k_min    	0
_diffrn_reflns_limit_k_max    	12
_diffrn_reflns_limit_l_min    	0
_diffrn_reflns_limit_l_max    	14
_diffrn_standards_number    	3
_diffrn_standards_interval_count    	?
_diffrn_standards_interval_time    	50
_diffrn_standards_decay_%    	0
_refine_ls_structure_factor_coef    	F
_refine_ls_R_factor_obs    	0.030
_refine_ls_wR_factor_obs    	0.032
_refine_ls_goodness_of_fit_obs    	0.999
_refine_ls_number_reflns    	914
_refine_ls_number_parameters    	79
_refine_ls_hydrogen_treatment    	?
_refine_ls_weighting_scheme    	'w = Fsin(\q/\l)'
_refine_ls_shift/esd_max    	<0.004
_refine_diff_density_max    	0.841
_refine_diff_density_min    	-1.251
_refine_ls_extinction_method    	?
_refine_ls_extinction_coef    	?
_atom_type_scat_source    	'IntTabIV'
loop_
    _atom_site_label
    _atom_site_fract_x
    _atom_site_fract_y
    _atom_site_fract_z
    _atom_site_B_iso_or_equiv
    Ca .21979(7) .25 .1149(2) .70(1)
    V(1) .37954(5) .75 .1489(1) .321(9)
    V(2) 0 .5 0 .404(9)
    P(1) .18974(8) .75 .1134(2) .46(2)
    P(2) .43270(8) .25 .1366(2) .36(2)
    O(1) .3662(2) .4378(4) .1278(4) .65(3)
    O(2) .2632(3) .75 -.0424(6) .77(6)
    O(3) .4929(3) .75 .0081(7) 1.23(6)
    O(4) .2514(3) .75 .2875(5) .59(5)
    O(5) .4442(2) .75 .3759(5) .59(5)
    O(6) -.0186(3) .25 .1750(5) .77(6)
    O(7) .1283(2) .5533(4) .1084(4) .79(4)