
data_a

_diffrn_radiation_probe  x-ray
_diffrn_measurement_device_type
;
D8 ADVANCE Bruker
;
_pd_spec_mount_mode reflection
_pd_meas_scan_method step
 loop_
_diffrn_radiation_wavelength
_diffrn_radiation_wavelength_wt
 1.5406    1.0000
 1.5443    0.5000
_diffrn_radiation_type
;
 Cu K\a~1~~2~
;
_diffrn_radiation_monochromator none

_chemical_name_mineral
;
;

_symmetry_space_group_name_H-M I-43d

_symmetry_cell_setting cubic
_symmetry_space_group_name_hall 
;
I -4bd 2c 3
;

_cell_length_a  10.460404(81)
_cell_length_b  10.460404(81)
_cell_length_c  10.460404(81)
_cell_angle_alpha 90
_cell_angle_beta  90
_cell_angle_gamma 90
_cell_volume 1144.578(27)
_chemical_formula_moiety
;
3(O4 P), 2.97(Ba), Lu, 0.03(Eu)
;
_chemical_formula_sum
;
Ba2.97 Eu0.03 Lu O12 P3
;

_chemical_formula_weight  872.89
_cell_formula_units_Z 4
_exptl_crystal_density_diffrn  5.065

_exptl_absorpt_coefficient_mu  100.197

_cell_measurement_temperature  300
_diffrn_ambient_temperature  300


_pd_char_colour
;
colourless
;

_pd_proc_number_of_points 5162.01146
_pd_meas_2theta_range_min 5.0020266
_pd_meas_2theta_range_max 120.011642
_pd_meas_2theta_range_inc 0.02228

_pd_proc_ls_profile_function PearsonVII
_pd_proc_ls_pref_orient_corr
;
no correction
;

_refine_ls_shift/su_max  0.01000
_refine_ls_R_I_factor 1.47 
_pd_proc_ls_prof_wR_factor 5.730
_pd_proc_ls_prof_R_factor 4.477
_pd_proc_ls_prof_wR_expected 3.551
_refine_ls_goodness_of_fit_all 1.614
loop_
_symmetry_equiv_pos_as_xyz
	'x, y, z'
	'-x, -y+1/2, z'
	'-x, y+1/2, -z+1/2'
	'-x+1/4, -z-1/4, y-1/4'
	'-x+1/4, z+1/4, -y-1/4'
	'-x+1/2, -y, z+1/2'
	'-x+1/2, y, -z'
	'-x-1/4, -z+1/4, y+1/4'
	'-x-1/4, z-1/4, -y+1/4'
	'-y, -z+1/2, x'
	'-y, z+1/2, -x+1/2'
	'-y+1/4, -x-1/4, z-1/4'
	'-y+1/4, x+1/4, -z-1/4'
	'-y+1/2, -z, x+1/2'
	'-y+1/2, z, -x'
	'-y-1/4, -x+1/4, z+1/4'
	'-y-1/4, x-1/4, -z+1/4'
	'-z, -x+1/2, y'
	'-z, x+1/2, -y+1/2'
	'-z+1/4, -y-1/4, x-1/4'
	'-z+1/4, y+1/4, -x-1/4'
	'-z+1/2, -x, y+1/2'
	'-z+1/2, x, -y'
	'-z-1/4, -y+1/4, x+1/4'
	'-z-1/4, y-1/4, -x+1/4'
	'z, -x, -y+1/2'
	'z, x, y'
	'z+1/4, -y-1/4, -x+1/4'
	'z+1/4, y+1/4, x+1/4'
	'z+1/2, -x+1/2, -y'
	'z+1/2, x+1/2, y+1/2'
	'z-1/4, -y+1/4, -x-1/4'
	'z-1/4, y-1/4, x-1/4'
	'y, -z, -x+1/2'
	'y, z, x'
	'y+1/4, -x-1/4, -z+1/4'
	'y+1/4, x+1/4, z+1/4'
	'y+1/2, -z+1/2, -x'
	'y+1/2, z+1/2, x+1/2'
	'y-1/4, -x+1/4, -z-1/4'
	'y-1/4, x-1/4, z-1/4'
	'x, -y, -z+1/2'
	'x+1/4, -z-1/4, -y+1/4'
	'x+1/4, z+1/4, y+1/4'
	'x+1/2, -y+1/2, -z'
	'x+1/2, y+1/2, z+1/2'
	'x-1/4, -z+1/4, -y-1/4'
	'x-1/4, z-1/4, y-1/4'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_B_iso_or_equiv
Ba Ba 0.067443(80) 0.067443(80) 0.067443(80) 0.7425 2.00(26)
Lu Lu 0.067443(80) 0.067443(80) 0.067443(80) 0.25 2.00(26)
Eu Eu 0.067443(80) 0.067443(80) 0.067443(80) 0.0075 2.00(26)
P P 0.375 0 0.25 1 2.99(36)
O1 O 0.3087(21) -0.0019(20) 0.1033(27) 0.507(12) 4.35(55)
O2 O 0.2749(21) 0.0743(21) 0.1775(24) 0.493(12) 4.35(55)

loop_
 _geom_bond_atom_site_label_1
 _geom_bond_atom_site_label_2
 _geom_bond_distance
 _geom_bond_site_symmetry_2
Ba O1 2.652(28)  .
Ba O1 2.323(26) 7_555
Ba O2 2.458(24)  .
Ba O2 2.968(24) 33_555
Ba O2 3.048(24) 7_555
P O1 1.684(27)  .
P O2 1.509(23)  .

loop_
 _geom_angle_atom_site_label_1
 _geom_angle_atom_site_label_2
 _geom_angle_atom_site_label_3
 _geom_angle
 _geom_angle_site_symmetry_1
 _geom_angle_site_symmetry_3
O1 Ba O1 59.5(15) 1_555 7_555
O1 Ba O2 26.1(41) 1_555 1_555
O1 Ba O2 67.1(11) 1_555 7_555
O1 Ba O2 104.84(80) 1_555 33_555
O1 P O2 42.5(29) 1_555 1_555
