# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry C.
# This journal is © The Royal Society of Chemistry 2014

#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
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#  data retrieval see:
#                         www.ccdc.cam.ac.uk
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#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
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data_Ca6BaP4O17


_pd_phase_name                   Ca6BaP4O17
_cell_length_a                   12.30304
_cell_length_b                   7.10454
_cell_length_c                   11.71603
_cell_angle_alpha                90
_cell_angle_beta                 134.44200
_cell_angle_gamma                90
_cell_measurement_temperature    294
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'C 2/m'
_symmetry_Int_Tables_number      12
_diffrn_measurement_device       'multi analyzing crystal detectors MACs'
_diffrn_radiation_wavelength     0.82713
_diffrn_radiation_type           synchrotron
_diffrn_ambient_temperature      294
_chemical_formula_weight         773.69

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
'-x, y, -z'
'x, -y, z'
'x+1/2, y+1/2, z'
'-x+1/2, -y+1/2, -z'
'-x+1/2, y+1/2, -z'
'x+1/2, -y+1/2, z'

loop_
_atom_site_label
_atom_site_occupancy
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_adp_type
_atom_site_B_iso_or_equiv
_atom_site_type_symbol
Ba 1.0 0 0 0 Biso 0.616020 Ba
Ca1 1.0 0.719440 0 0.311720 Biso 0.349620 Ca
Ca2 1.0 0.050550 0.766570 0.693010 Biso 0.286771 Ca
O 1.0 0 0 0.500000 Biso 0.648077 O
P1 1.0 0.266410 0 0.399610 Biso 0.201498 P
O11 1.0 0.401340 0 0.583030 Biso 0.359885 O
O12 1.0 0.283060 -0.174900 0.336440 Biso 0.135332 O
O13 1.0 0.120810 0 0.367960 Biso 1.039307 O
P2 1.0 0.366355 0 0.047147 Biso 0.320564 P
O21 1.0 0.287660 0 0.107740 Biso 0.231659 O
O22 1.0 0.243210 0 -0.139660 Biso 0.504296 O
O23 1.0 0.462000 -0.179680 0.114790 Biso 0.506823 O

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
Ba O12 3.160(3)
Ba O13 3.438(7)
Ba O21 2.804(9)
Ba O23 2.844(5)
Ca1 O 2.473(3)
Ca1 O11 2.509(8)
Ca1 O12 2.390(7)
Ca1 O13 2.760(7)
Ca1 O22 2.360(11)
Ca1 O23 2.598(6)
Ca2 O 2.506(2)
Ca2 O11 2.303(4)
Ca2 O12 2.392(7)
Ca2 O13 2.366(5)
Ca2 O21 2.548(7)
Ca2 O22 2.388(6)
Ca2 O23 2.442(7)
P1 O11 1.542(3)
P1 O12 1.532(4)
P1 O12 1.532(4)
P1 O13 1.554(8)
P2 O21 1.550(1)
P2 O22 1.563(2)
P2 O23 1.529(6)
P2 O23 1.529(6)

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
Ba P1 O11 174.2(4)
Ba P1 O12 69.82(12)
Ba P1 O13 80.20(25)
O11 P1 O12 107.20(24)
O11 P1 O13 105.6(4)
O12 P1 O12 108.4(7)
O12 P1 O13 114.0(4)
Ca1 P2 O21 115.4(4)
Ca1 P2 O22 134.9(5)
Ca1 P2 O23 56.69(24)
Ca2 P2 Ca2 75.63(11)
O21 P2 O22 109.7(6)
O21 P2 O23 105.28(27)
O22 P2 O23 111.44(30)
O23 P2 O23 113.3(5)
_database_code_depnum_ccdc_archive 'CCDC 984031'
