~benomrane-b/avogadro/avogadro

« back to all changes in this revision

Viewing changes to crystals/oxides/NbO2.cif

• browse files at revision 1
• compare with another revision
• download diff
• download tarball
• view history from revision 1

Show diffs side-by-side

added

removed

crystals/oxides/NbO2.cif

 

1

# Part of the Crystallography Open Database

 

2

# All data on this site have been placed in the public domain by the

 

3

# contributors.

 

4

#------------------------------------------------------------------------------

 

5

#$Date: 2010-06-10 15:11:07 +0000 (Thu, 10 Jun 2010) $

 

6

#$Revision: 1210 $

 

7

#$URL: svn://cod.ibt.lt/cod/cif/9/9009093.cif $

 

8

#------------------------------------------------------------------------------

 

9

#

 

10

# This file is available in the Crystallography Open Database (COD),

 

11

# http://www.crystallography.net/. The original data for this entry

 

12

# were provided the American Mineralogist Crystal Structure Database,

 

13

# http://rruff.geo.arizona.edu/AMS/amcsd.php

 

14

#

 

15

# The file may be used within the scientific community so long as

 

16

# proper attribution is given to the journal article from which the

 

17

# data were obtained.

 

18

#

 

19

data_9009093

 

20

loop_

 

21

_publ_author_name

 

22

'Wyckoff, R. W. G.'

 

23

_publ_section_title

 

24

;

 

25

 Second edition. Interscience Publishers, New York, New York

 

26

;

 

27

_journal_name_full               'Crystal Structures'

 

28

_journal_page_first              239

 

29

_journal_page_last               444

 

30

_journal_volume                  1

 

31

_journal_year                    1963

 

32

_chemical_formula_sum            'Nb O2'

 

33

_chemical_name_mineral           NbO2

 

34

_space_group_IT_number           88

 

35

_symmetry_space_group_name_Hall  'I 4bw -1bw'

 

36

_symmetry_space_group_name_H-M   'I 41/a :1'

 

37

_cell_angle_alpha                90

 

38

_cell_angle_beta                 90

 

39

_cell_angle_gamma                90

 

40

_cell_length_a                   13.71

 

41

_cell_length_b                   13.71

 

42

_cell_length_c                   5.985

 

43

_cell_volume                     1124.965

 

44

_exptl_crystal_density_diffrn    5.900

 

45

_[local]_cod_cif_authors_sg_H-M  'I 41/a'

 

46

_cod_database_code               9009093

 

47

_amcsd_database_code             AMCSD#0011425

 

48

loop_

 

49

_symmetry_equiv_pos_as_xyz

 

50

x,y,z

 

51

1/2+x,1/2+y,1/2+z

 

52

1/2+y,1/2-x,1/2-z

 

53

+y,-x,-z

 

54

-y,1/2+x,1/4+z

 

55

1/2-y,+x,3/4+z

 

56

1/2+x,y,3/4-z

 

57

+x,1/2+y,1/4-z

 

58

1/2-x,1/2-y,1/2+z

 

59

-x,-y,+z

 

60

-y,x,-z

 

61

1/2-y,1/2+x,1/2-z

 

62

1/2+y,-x,3/4+z

 

63

+y,1/2-x,1/4+z

 

64

-x,1/2-y,1/4-z

 

65

1/2-x,-y,3/4-z

 

66

loop_

 

67

_atom_site_label

 

68

_atom_site_fract_x

 

69

_atom_site_fract_y

 

70

_atom_site_fract_z

 

71

Nb1 0.11000 8.12000 5.48000

 

72

Nb2 0.13000 3.12000 5.01000

 

73

O1 0.98000 6.13000 0.00000

 

74

O2 0.97000 1.12000 5.50000

 

75

O3 0.28000 0.12000 6.99000

 

76

O4 0.26000 6.11000 8.50000

Loggerhead is a web-based interface for Breezy
Version: 2.0.1