JSmol

CIF file

#(C) 2022 by FIZ Karlsruhe - Leibniz Institute for Information Infrastructure.  All rights reserved.
data_42743-ICSD
_database_code_ICSD 42743
_audit_creation_date 2000-07-15
_audit_update_record 2015-08-01
_chemical_name_common 'Manganese - alpha'
_chemical_formula_structural Mn
_chemical_formula_sum Mn1
_chemical_name_structure_type Î±âˆ’Mn#Mn(cI58)#Ti5Re24
_exptl_crystal_density_diffrn 7.48
_citation_title

;
A refinement of the atomic and thermal parameters of alpha-manganese from a
single crystal
;
loop_
_citation_id
_citation_journal_full
_citation_year
_citation_journal_volume
_citation_page_first
_citation_page_last
_citation_journal_id_ASTM
primary

;
Acta Crystallographica, Section B: Structural Crystallography and Crystal
Chemistry
; 1970 26 1499 1504 ACBCAR
loop_
_citation_author_citation_id
_citation_author_name
primary 'Oberteuffer, J.A.'
primary 'Ibers, J.A.'
_cell_length_a 8.911(2)
_cell_length_b 8.911(2)
_cell_length_c 8.911(2)
_cell_angle_alpha 90.
_cell_angle_beta 90.
_cell_angle_gamma 90.
_cell_volume 707.59
_cell_formula_units_Z 58
_space_group_name_H-M_alt 'I -4 3 m'
_space_group_IT_number 217
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 '-z, -y, x'
2 '-y, -x, z'
3 '-x, -z, y'
4 '-z, -x, y'
5 '-y, -z, x'
6 '-x, -y, z'
7 '-z, y, -x'
8 '-y, x, -z'
9 '-x, z, -y'
10 '-z, x, -y'
11 '-y, z, -x'
12 '-x, y, -z'
13 'z, -y, -x'
14 'y, -x, -z'
15 'x, -z, -y'
16 'z, -x, -y'
17 'y, -z, -x'
18 'x, -y, -z'
19 'z, y, x'
20 'y, x, z'
21 'x, z, y'
22 'z, x, y'
23 'y, z, x'
24 'x, y, z'
25 '-z+1/2, -y+1/2, x+1/2'
26 '-y+1/2, -x+1/2, z+1/2'
27 '-x+1/2, -z+1/2, y+1/2'
28 '-z+1/2, -x+1/2, y+1/2'
29 '-y+1/2, -z+1/2, x+1/2'
30 '-x+1/2, -y+1/2, z+1/2'
31 '-z+1/2, y+1/2, -x+1/2'
32 '-y+1/2, x+1/2, -z+1/2'
33 '-x+1/2, z+1/2, -y+1/2'
34 '-z+1/2, x+1/2, -y+1/2'
35 '-y+1/2, z+1/2, -x+1/2'
36 '-x+1/2, y+1/2, -z+1/2'
37 'z+1/2, -y+1/2, -x+1/2'
38 'y+1/2, -x+1/2, -z+1/2'
39 'x+1/2, -z+1/2, -y+1/2'
40 'z+1/2, -x+1/2, -y+1/2'
41 'y+1/2, -z+1/2, -x+1/2'
42 'x+1/2, -y+1/2, -z+1/2'
43 'z+1/2, y+1/2, x+1/2'
44 'y+1/2, x+1/2, z+1/2'
45 'x+1/2, z+1/2, y+1/2'
46 'z+1/2, x+1/2, y+1/2'
47 'y+1/2, z+1/2, x+1/2'
48 'x+1/2, y+1/2, z+1/2'
loop_
_atom_type_symbol
_atom_type_oxidation_number
Mn0+ 0
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
Mn1 Mn0+ 2 a 0 0 0 0.447(23) 1.
Mn2 Mn0+ 8 c 0.31787(10) 0.31787 0.31787 0.454(12) 1.
Mn3 Mn0+ 24 g 0.35706(6) 0.35706 0.03457(9) 0.423(7) 1.
Mn4 Mn0+ 24 g 0.08958(6) 0.08958 0.28194(9) 0.391(7) 1.
#End of TTdata_42743-ICSD