# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2015


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  10.479959(85)
_cell_length_b  10.479959(85)
_cell_length_c  10.479959(85)
_cell_angle_alpha 90
_cell_angle_beta  90
_cell_angle_gamma 90
_cell_volume 1151.009(28)
_chemical_formula_moiety
;
Eu O12 P3, 3(Ba)
;
_chemical_formula_sum
;
Ba3 Eu O12 P3
;

_chemical_formula_weight  848.87
_cell_formula_units_Z 4
_exptl_crystal_density_diffrn  4.898513

_exptl_absorpt_coefficient_mu  121.732

_cell_measurement_temperature  300
_diffrn_ambient_temperature  300


_pd_char_colour
;
colourless
;

_pd_proc_number_of_points 5750
_pd_meas_2theta_range_min 5
_pd_meas_2theta_range_max 120
_pd_meas_2theta_range_inc 0.02

_pd_proc_ls_profile_function PearsonVII
_pd_proc_ls_pref_orient_corr
;
no preferred orientation
;

_refine_ls_shift/su_max  0.01000
_refine_ls_R_I_factor 1.75
_pd_proc_ls_prof_wR_factor 9.400
_pd_proc_ls_prof_R_factor 7.186
_pd_proc_ls_prof_wR_expected 10.393
_refine_ls_goodness_of_fit_all 0.904
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 0.063704(86) 0.063704(86) 0.063704(86) 0.75 2.00(17)
Eu Eu 0.063704(86) 0.063704(86) 0.063704(86) 0.25 2.00(17)
P P 0.375 0 0.25 1 2.18(23)
O1 O 0.2957(26) -0.0342(27) 0.1155(21) 0.393(15) 2.53(31)
O2 O 0.2964(18) 0.0658(13) 0.1562(11) 0.607(15) 2.53(31)

loop_
 _geom_bond_atom_site_label_1
 _geom_bond_atom_site_label_2
 _geom_bond_distance
 _geom_bond_site_symmetry_2
Ba O1 2.694(27)  .
Ba O1 2.598(27) 7_555
Ba O1 3.028(28) 17_555
Ba O2 2.624(18)  .
Ba O2 2.731(18) 7_555
Ba O2 3.083(17) 33_555
P O1 1.675(28)  .
P O2 1.456(15)  .

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 58.9(16) 1_555 7_555
O1 Ba O1 143.1(32) 1_555 17_555
O1 Ba O1 54.8(19) 1_555 20_555
O1 Ba O1 103.8(10) 1_555 27_555
O1 Ba O1 88.2(82) 1_555 34_555
O1 Ba O1 110.2(11) 1_555 47_555
O1 Ba O2 71.86(88) 1_555 7_555
O1 Ba O2 91.08(72) 1_555 27_555
O1 Ba O2 100.02(76) 1_555 33_555
O1 Ba O2 64.1(11) 1_555 34_555
O1 Ba O2 87(63) 1_555 35_555
O1 Ba O2 147.8(32) 1_555 41_555
O1 Ba O2 91.09(61) 1_555 48_555
O1 Ba O1 134.5(23) 7_555 17_555
O1 Ba O1 110.4(12) 7_555 18_555
O1 Ba O1 55.5(18) 7_555 20_555
O1 Ba O1 55.4(16) 7_555 47_555
O1 Ba O2 75.13(83) 7_555 1_555
O1 Ba O2 134.1(19) 7_555 18_555
O1 Ba O2 99.41(76) 7_555 27_555
O1 Ba O2 85.89(69) 7_555 33_555
O1 Ba O2 92.88(67) 7_555 34_555
O1 Ba O2 144.4(24) 7_555 35_555
O1 Ba O2 93.88(64) 7_555 41_555
O1 Ba O2 38.1(22) 7_555 48_555
O1 Ba O1 101.07(87) 17_555 20_555
O1 Ba O2 144.1(28) 17_555 1_555
O1 Ba O2 136.6(20) 17_555 7_555
O1 Ba O2 38.3(26) 17_555 18_555
O1 Ba O2 114.4(11) 17_555 27_555
O1 Ba O2 56.2(14) 17_555 33_555
O1 Ba O2 79.84(72) 17_555 34_555
O1 Ba O2 78.66(69) 17_555 35_555
O1 Ba O2 46.6(19) 17_555 41_555
O1 Ba O2 96.67(61) 17_555 48_555
O2 Ba O2 79.21(56) 1_555 7_555
O2 Ba O2 140.9(20) 1_555 18_555
O2 Ba O2 69.26(74) 1_555 27_555
O2 Ba O2 121.8(10) 1_555 33_555
O2 Ba O2 78.54(55) 1_555 34_555
O2 Ba O2 111.74(68) 1_555 48_555
O2 Ba O2 117.09(85) 7_555 18_555
O2 Ba O2 104.15(52) 7_555 33_555
O2 Ba O2 90.06(44) 7_555 41_555
O2 Ba O2 47.5(11) 7_555 48_555
O2 Ba O2 57.85(97) 33_555 41_555
O1 P O1 104.2(14) 1_555 8_655
O1 P O1 120.5(17) 1_555 42_555
O1 P O2 41.6(24) 1_555 1_555
O1 P O2 145.4(30) 1_555 8_655
O1 P O2 74.8(12) 1_555 9_655
O1 P O2 100.7(11) 1_555 42_555
O2 P O2 108.66(97) 1_555 8_655
O2 P O2 111.2(99) 1_555 42_555
