#------------------------------------------------------------------------------
#$Date: 2008-01-26 17:25:03 +0000 (Sat, 26 Jan 2008) $
#$Revision: 20 $
#$URL: svn://www.crystallography.net/cod/cif/1/1100063.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_global
_chemical_name_systematic
;
Magnesium Carbon Nickel (1/1/3)
;
_chemical_formula_structural       'Mg C Ni3'
_chemical_formula_sum              'C Mg Ni3'
_publ_section_title
;
Debye temperature of the  MgCNi~3~ superconductor
;
loop_
_publ_author_name
  'Wei, Z'
  'Chen, X'
  'Che, G'
  'Wang, F'
  'Jiang, P'
  'Li, W'
  'He, M'
_journal_name_full                 'Chin. Phys. Lett'
_journal_volume                    19
_journal_year                      2002
_journal_page_first                249
_journal_page_last                 251
_cell_length_a                      3.8089(1)
_cell_length_b                      3.8089(1)
_cell_length_c                      3.8089(1)
_cell_angle_alpha                   90
_cell_angle_beta                    90
_cell_angle_gamma                   90
_cell_volume                        55.2584
_cell_formula_units_Z              1
_symmetry_space_group_name_H-M     'P m -3 m'
_symmetry_Int_Tables_number        221
_symmetry_cell_setting             Cubic
loop_
_symmetry_equiv_pos_as_xyz
  'x,y,z'
  '-x,-y,z'
  '-x,y,-z'
  'x,-y,-z'
  'z,x,y'
  'z,-x,-y'
  '-z,-x,y'
  '-z,x,-y'
  'y,x,-z'
  '-y,-x,-z'
  'y,-x,z'
  '-y,x,z'
  'x,z,-y'
  '-x,z,y'
  '-x,-z,-y'
  'x,-z,y'
  'z,y,-x'
  'z,-y,x'
  '-z,y,x'
  '-z,-y,-x'
  '-x,-y,-z'
  'x,y,-z'
  'x,-y,z'
  '-x,y,z'
  '-z,-x,-y'
  '-z,x,y'
  'z,x,-y'
  'z,-x,y'
  '-y,-z,-x'
  'y,-z,x'
  '-y,z,x'
  'y,z,-x'
  '-y,-x,z'
  'y,x,z'
  '-y,x,-z'
  'y,-x,-z'
  '-x,-z,y'
  'x,-z,-y'
  'x,z,y'
  '-x,z,-y'
  '-z,-y,x'
  '-z,y,-x'
  'z,-y,-x'
  'z,y,x'
loop_
_atom_type_symbol
_atom_type_oxidation_number
  Mg2+   2.000
  C4+    4.000
  Ni2-  -2.000
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_calc_flag
  Mg    Mg2+   1 a   0           0          0           1.      0 d
  C     C4+    1 b   0.5         0.5        0.5         1.      0 d
  Ni    Ni2-   3 c   0           0.5        0.5         1.      0 d

_refine_ls_R_factor_all            0.09