data_42743-ICSD
#©2008 by Fachinformationszentrum Karlsruhe, and the U.S. Secretary of 
#Commerce on behalf of the United States.  All rights reserved.
_database_code_ICSD                42743
_audit_creation_date               2000/07/15
_audit_update_record               2006/04/01
_chemical_name_systematic          'Manganese - Alpha'
_chemical_formula_structural       Mn
_chemical_formula_sum              Mn1
_publ_section_title
;
A refinement of the atomic and thermal parameters of alpha-manganese 
from a single crystal
;
loop_
_citation_id
_citation_journal_abbrev
_citation_year
_citation_journal_volume
_citation_page_first
_citation_page_last
_citation_journal_id_ASTM
primary 'Acta Crystallographica B (24,1968-38,1982)' 1970 26 1499 1504 ACBCAR
2 'Golden Book of Phase Transitions, Wroclaw' 2002 1 1 123 GBOPT5
_publ_author_name                  'Oberteuffer, J.A.;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
_symmetry_space_group_name_H-M     'I -4 3 m'
_symmetry_Int_Tables_number        217
_refine_ls_R_factor_all            0.084
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_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_occupancy
_atom_site_attached_hydrogens
_atom_site_B_iso_or_equiv
Mn1 Mn0+ 2 a 0 0 0 1. 0 0.447(23) 
Mn2 Mn0+ 8 c 0.31787(10) 0.31787 0.31787 1. 0 0.454(12) 
Mn3 Mn0+ 24 g 0.35706(6) 0.35706 0.03457(9) 1. 0 0.423(7) 
Mn4 Mn0+ 24 g 0.08958(6) 0.08958 0.28194(9) 1. 0 0.391(7) 

#End of data_42743-ICSD


