data_Ca1.5N
_audit_creation_method	'Created with Diamond v2.0'
_audit_creation_date	06-11-14
_audit_update_record	06-11-14
_chemical_formula_sum	'Nb16 Ca12 O48 F8'
_chemical_formula_weight	2887.402
_cell_length_a	10.4506(7)
_cell_length_b	10.4506(7)
_cell_length_c	10.4506(7)
_cell_angle_alpha	90.000
_cell_angle_beta	90.000
_cell_angle_gamma	90.000
_cell_volume	1141.4(1)
_symmetry_int_tables_number	212
_symmetry_space_group_name_H-M	'P 43 3 2'
_symmetry_space_group_name_Hall	'P_4acd_2ab_3'

loop_
_atom_type_symbol
_atom_type_oxidation_number
_atom_type_radius_bond
Nb	?	1.200
Ca	?	1.200
O	?	1.200
F	?	1.200


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_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_attached_hydrogens
_atom_site_calc_flag
_atom_site_thermal_displace_type
_atom_site_u_iso_or_equiv
NB1 Nb  0.1250  0.6242 -0.3742  1.000 12 d ? d Uani ?
NB2 Nb  0.1250  0.1250  0.1250  1.000 4 a ? d Uani ?
Ca Ca  0.1250  0.3660 -0.1160  1.000 12 d ? d Uani ?
O1 O  0.1874 -0.0089  0.0074  1.000 24 e ? d Uani ?
O2 O  0.8028 -0.0014  0.9950  1.000 24 e ? d Uani ?
F F  0.4894  0.4894  0.4894  1.000 8 c ? d Uani ?


loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
NB1  0.00890  0.00973  0.00973 -0.00063 -0.00063 -0.00209
NB2  0.01083  0.01083  0.01083 -0.00159 -0.00159 -0.00159
Ca  0.01474  0.01164  0.01164  0.00315  0.00315 -0.00276
O1  0.00881  0.00598  0.01013  0.00075  0.00067 -0.00378
O2  0.00922  0.00571  0.01114  0.00059 -0.00038  0.00209
F  0.01242  0.01242  0.01242  0.00214  0.00214  0.00214

loop_
_geom_contact_atom_site_symbol_1
_geom_contact_atom_site_symbol_2
_geom_contact_site_symmetry_1
_geom_contact_site_symmetry_2
_geom_contact_distance
_geom_contact_publ_flag
F Ca
F Ca
F Ca
