# Electronic Supplementary Material (ESI) for Physical Chemistry Chemical Physics.
# This journal is © the Owner Societies 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 I41/a

_symmetry_cell_setting tetragonal
_symmetry_space_group_name_hall 
;
-I 4ad
;

_cell_length_a  5.33701(26)
_cell_length_b  5.33701(26)
_cell_length_c  11.82903(62)
_cell_angle_alpha 90
_cell_angle_beta  90
_cell_angle_gamma 90
_cell_volume 336.934(37)
_chemical_formula_moiety
;
Ca La2 Mo4 O16
;
_chemical_formula_sum
;
Ca La2 Mo4 O16
;

_chemical_formula_weight  957.66
_cell_formula_units_Z 1
_exptl_crystal_density_diffrn  4.719677

_exptl_absorpt_coefficient_mu  81.668

_cell_measurement_temperature  300
_diffrn_ambient_temperature  300


_pd_char_colour
;
colourless
;

_pd_proc_number_of_points 5250
_pd_meas_2theta_range_min 5
_pd_meas_2theta_range_max 110
_pd_meas_2theta_range_inc 0.02

_pd_proc_ls_profile_function PearsonVII
_pd_proc_ls_pref_orient_corr
;
Anisotropic model of PO. Spherical harmonics 6 ordrer.
 Jarvinen (1993). Application of symmetrized harmonics expansion to correction
of the preferred orientation effect. - J. Appl. Cryst. 26 p525-531.
;

_refine_ls_shift/su_max  0.01000
_refine_ls_R_I_factor 3.60
_pd_proc_ls_prof_wR_factor 21.985
_pd_proc_ls_prof_R_factor 15.154
_pd_proc_ls_prof_wR_expected 12.654
_refine_ls_goodness_of_fit_all 1.737
loop_
_symmetry_equiv_pos_as_xyz
	'x, y, z'
	'-x, -y, -z'
	'-x, -y+1/2, z'
	'-x+1/2, -y, z+1/2'
	'-x+1/2, -y+1/2, -z+1/2'
	'-y+1/4, x+1/4, -z+1/4'
	'-y+1/4, x-1/4, z-1/4'
	'-y-1/4, x+1/4, z+1/4'
	'-y-1/4, x-1/4, -z-1/4'
	'y+1/4, -x+1/4, z+1/4'
	'y+1/4, -x-1/4, -z-1/4'
	'y-1/4, -x+1/4, -z+1/4'
	'y-1/4, -x-1/4, z-1/4'
	'x, y+1/2, -z'
	'x+1/2, y, -z+1/2'
	'x+1/2, y+1/2, z+1/2'
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
Ca Ca 0 0.25 0.625 0.25 0.33(26)
La La 0 0.25 0.625 0.5 0.33(26)
Mo Mo 0 0.25 0.125 1 0.82(26)
O O 0.2204(35) 0.1111(28) 0.0443(11) 1 1.15(35)

loop_
 _geom_bond_atom_site_label_1
 _geom_bond_atom_site_label_2
 _geom_bond_distance
 _geom_bond_site_symmetry_2
Ca O 2.618(17) 4_555
Ca O 2.605(15) 5_555
La O 2.618(17) 4_555
La O 2.605(15) 5_555
Mo O 1.687(16)  .

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
O Ca O 66.59(76) 4_555 5_555
O Ca O 72.33(63) 4_555 7_556
O Ca O 97.64(54) 4_555 9_556
O Ca O 149.8(23) 4_555 13_566
O Ca O 80.7(53) 4_555 15_455
O Ca O 137.2(16) 4_555 16_455
O Ca O 126.2(10) 5_555 7_556
O Ca O 79.52(53) 5_555 15_455
O La O 66.59(76) 4_555 5_555
O La O 72.33(63) 4_555 7_556
O La O 97.64(54) 4_555 9_556
O La O 149.8(23) 4_555 13_566
O La O 80.7(53) 4_555 15_455
O La O 137.2(16) 4_555 16_455
O La O 126.2(10) 5_555 7_556
O La O 79.52(53) 5_555 15_455
O Mo O 111.05(98) 1_555 3_555
O Mo O 108.69(91) 1_555 6_555
