data_ScF3-hex-P6/mmm
_chemical_name_systematic          'Scandium Fluoride'
_chemical_formula_structural       'Sc F3'
_chemical_formula_sum              'F3 Sc1'
_publ_section_title
;
Strong Negative thermal expansion in hexagonal polymorph of ScF3
;
_publ_author_name	'Kasatkin, I.A.;Gulina, L.B.;Platonova, N.V.;Tolstoy, V.P.;Murin, I.V.'
_exptl_crystal_description	powder
_diffrn_measurement_device_type	'Bruker D8'
_diffrn_radiation_wavelength	1.54056
_diffrn_ambient_temperature	305
_cell_measurement_temperature	305
_cell_length_a 		7.81632(4)
_cell_length_b 		7.81632(4)
_cell_length_c 		4.01147(3)
_cell_angle_alpha 	90
_cell_angle_beta 	90
_cell_angle_gamma 	120
_cell_volume 		212.246(2)
_cell_formula_units_Z 	3
_chemical_formula_weight	101.96
_symmetry_cell_setting	hexagonal
_symmetry_space_group_name_H-M 'P 6/m m m'
_symmetry_Int_Tables_number        191
_refine_ls_R_factor_all            0.098
loop_
	_symmetry_equiv_pos_as_xyz
	 'x, y, z '
	 '-x, -x+y, z '
	 '-x, -y, -z '
	 '-x, -y, z '
	 '-x+y, -x, -z '
	 '-x+y, -x, z '
	 '-x+y, y, -z '
	 '-x+y, y, z '
	 '-y, -x, -z '
	 '-y, -x, z '
	 '-y, x-y, -z '
	 '-y, x-y, z '
	 'y, -x+y, -z '
	 'y, -x+y, z '
	 'y, x, -z '
	 'y, x, z '
	 'x-y, -y, -z '
	 'x-y, -y, z '
	 'x-y, x, -z '
	 'x-y, x, z '
	 'x, y, -z '
	 '-x, -x+y, -z '
	 'x, x-y, -z '
	 'x, x-y, z '
loop_
_atom_type_symbol
_atom_type_oxidation_number
F1-	-1
Sc3+	3
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_B_iso_or_equiv
F1 F1-   6 0.21274(13) 0.4255(3) 0 1 1.78(5)
F2 F1-   3 0.5 0 0.5 1 1.67(5)
Sc1 Sc3+   3 0.5 0 0 1 0.88(3)

#End of data_ScF3-hex-P6mmm
#===END

data_ScF3-hex-P63/mmc-modulated-structure
_chemical_name_systematic          'Scandium Fluoride'
_chemical_formula_structural       'Sc F3'
_chemical_formula_sum              'F3 Sc1'
_publ_section_title
;
Strong Negative thermal expansion in hexagonal polymorph of ScF3
;
_publ_author_name	'Kasatkin, I.A.;Gulina, L.B.;Platonova, N.V.;Tolstoy, V.P.;Murin, I.V.'
_exptl_crystal_description	powder
_diffrn_measurement_device_type	'Bruker D8'
_diffrn_radiation_wavelength	1.54056
_diffrn_ambient_temperature	305
_cell_measurement_temperature	305
_cell_length_a 		7.81630(4)
_cell_length_b 		7.81630(4)
_cell_length_c 		8.02294(5)
_cell_angle_alpha 	90
_cell_angle_beta 	90
_cell_angle_gamma 	120
_cell_volume 		424.490(5)
_cell_formula_units_Z 	6
_chemical_formula_weight	101.96
_symmetry_cell_setting	hexagonal
_symmetry_space_group_name_H-M 'P 63/m m c'
_symmetry_Int_Tables_number        194
_refine_ls_R_factor_all            0.094
loop_
	_symmetry_equiv_pos_as_xyz
	 'x, y, z '
	 '-x, -x+y, z+1/2 '
	 '-x, -y, -z '
	 '-x, -y, z+1/2 '
	 '-x+y, -x, -z+1/2 '
	 '-x+y, -x, z '
	 '-x+y, y, -z+1/2 '
	 '-x+y, y, z '
	 '-y, -x, -z+1/2 '
	 '-y, -x, z '
	 '-y, x-y, -z+1/2 '
	 '-y, x-y, z '
	 'y, -x+y, -z '
	 'y, -x+y, z+1/2 '
	 'y, x, -z '
	 'y, x, z+1/2 '
	 'x-y, -y, -z '
	 'x-y, -y, z+1/2 '
	 'x-y, x, -z '
	 'x-y, x, z+1/2 '
	 'x, y, -z+1/2 '
	 '-x, -x+y, -z '
	 'x, x-y, -z+1/2 '
	 'x, x-y, z '
loop_
_atom_type_symbol
_atom_type_oxidation_number
F1-	-1
Sc3+	3
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_B_iso_or_equiv
F2 F1-   6 0.5012(10) 0.4988(10) 0.25 1 1.16(5)
F3 F1-  12 0.4259(3) 0.21297(13) -0.0012(10) 1 1.69(5)
Sc1 Sc3+   6 0.5 0 0 1 0.63(2)

#End of data_ScF3-hex-P63mmc