data_global
_chemical_name_mineral 'Ammineite'
loop_
_publ_author_name
'Bojar H P'
'Walter F'
'Baumgartner J'
'Farber G'
_journal_name_full 'The Canadian Mineralogist'
_journal_volume 48 
_journal_year 2010
_journal_page_first 1359
_journal_page_last 1371
_publ_section_title
;
 Ammineite, CuCl2(NH3)2, a new species containing an ammine complex:
 Mineral data and crystal structure
 Note: T = 100 K
;
_database_code_amcsd 0018300
_chemical_compound_source 'Calleta Pabellon de Pica, Tarapaca region, Chile'
_chemical_formula_sum 'Cu Cl2 N2 H6'
_cell_length_a 7.688
_cell_length_b 10.645
_cell_length_c 5.736
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_volume 469.427
_exptl_crystal_density_diffrn      2.384
_symmetry_space_group_name_H-M 'C m c m'
loop_
_space_group_symop_operation_xyz
  'x,y,z'
  '1/2+x,1/2+y,z'
  'x,-y,1/2+z'
  '1/2+x,1/2-y,1/2+z'
  '-x,y,1/2-z'
  '1/2-x,1/2+y,1/2-z'
  '-x,y,z'
  '1/2-x,1/2+y,z'
  'x,-y,-z'
  '1/2+x,1/2-y,-z'
  'x,y,1/2-z'
  '1/2+x,1/2+y,1/2-z'
  '-x,-y,1/2+z'
  '1/2-x,1/2-y,1/2+z'
  '-x,-y,-z'
  '1/2-x,1/2-y,-z'
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
Cu   0.50000   0.38685   0.25000   0.01150
Cl1   0.50000   0.16546   0.25000   0.01220
Cl2   0.50000   0.60817   0.25000   0.01220
N   0.24450   0.38710   0.25000   0.01240
H1   0.21000   0.45200   0.25000   0.05000
H2   0.20200   0.35600   0.13100   0.05000
loop_
_atom_site_aniso_label
_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
Cu 0.00980 0.01150 0.01310 0.00000 0.00000 0.00000
Cl1 0.01360 0.01060 0.01250 0.00000 0.00000 0.00000
Cl2 0.01530 0.01020 0.01110 0.00000 0.00000 0.00000
N 0.01430 0.01510 0.00790 0.00010 0.00000 0.00000