data_MnF3
_chemical_name_systematic 'Manganese(III) fluoride'
_chemical_formula_structural 'Mn F3'
_chemical_formula_sum 'F3 Mn1'
_chemical_name_structure_type MnF3
_exptl_crystal_density_diffrn 3.68
_publ_section_title 'Zur Kristallstruktur von Mn F3 und Mn Pt F6'
loop_
_citation_id
_citation_journal_full
_citation_year
_citation_journal_volume
_citation_page_first
_citation_page_last
_citation_journal_id_ASTM
primary 'Zeitschrift fuer Anorganische und Allgemeine Chemie (1950) (DE)' 1993
619 1426 1430 ZAACAB
loop_
_publ_author_name
'Schroetter, F.'
'Mueller, B.G.'
_cell_length_a 8.9202
_cell_length_b 5.0472
_cell_length_c 13.4748
_cell_angle_alpha 90.
_cell_angle_beta 92.64
_cell_angle_gamma 90.
_cell_volume 606.02
_cell_formula_units_Z 12
_symmetry_space_group_name_H-M 'C 1 2/c 1'
_symmetry_Int_Tables_number 15
_refine_ls_R_factor_all 0.089
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, -y, z+1/2'
2 '-x, -y, -z'
3 '-x, y, -z+1/2'
4 'x, y, z'
5 'x+1/2, -y+1/2, z+1/2'
6 '-x+1/2, -y+1/2, -z'
7 '-x+1/2, y+1/2, -z+1/2'
8 'x+1/2, y+1/2, z'
loop_
_atom_type_symbol
_atom_type_oxidation_number
Mn3+ 3
F1- -1
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_B_iso_or_equiv
_atom_site_occupancy
_atom_site_attached_hydrogens
Mn1 Mn3+ 4 a 0 0 0 . 1. 0
Mn2 Mn3+ 8 f 0.16712(18) 0.50104(32) 0.33405(12) . 1. 0
F1 F1- 8 f 0.16676(68) 0.10537(67) 0.58667(43) . 1. 0
F2 F1- 8 f 0.30691(66) 0.7156(11) 0.24480(44) . 1. 0
F3 F1- 8 f 0.47466(56) 0.2075(9) 0.57776(37) . 1. 0
F4 F1- 8 f 0.14727(58) 0.2131(11) 0.91191(37) . 1. 0
F5 F1- 4 e 0 0.6272(15) 0.25 . 1. 0
loop_
_atom_site_aniso_label
_atom_site_aniso_type_symbol
_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
Mn1 Mn3+ 0.01426(83) 0.01427(82) 0.00602(33) 0.00051(65) -.00164(61) -.00367(62)
Mn2 Mn3+ 0.00952(39) 0.00943(39) 0.01303(43) 0.00027(32) 0.00155(32) 0.00075(32)
F1 F1- 0.0105(11) 0.0162(13) 0.0088(11) -0.0058(18) -.00456(58) -0.0046(17)
F2 F1- 0.0226(22) 0.0198(22) 0.0272(24) 0.0079(18) 0.0079(19) 0.0001(19)
F3 F1- 0.0173(20) 0.0098(18) 0.0186(20) -0.0069(15) -0.0038(16) 0.0120(15)
F4 F1- 0.0170(19) 0.0197(21) 0.0105(18) -0.0034(17) 0.0035(15) -0.0010(16)
F5 F1- 0.0285(29) 0.0132(24) 0.0436(32) 0.0000(47) 0 0