data_1000077
_chemical_name_systematic          'Chromium fluoride ammonia *'
_chemical_formula_structural       'Cr F3 (N H3)0.0333'
_chemical_formula_sum              'H.0999 Cr F3 N.0333'
_publ_section_title
;
Les varietes "bronze de tungstene hexagonal" des trifluorures CrF~3~ et
VF~3~
;
loop_
_publ_author_name
  'de=Pape, R'
  'Le Bail, A'
  'Lubin, F'
  'Ferey, G'
_journal_name_full                 'Revue de Chimie Minerale'
_journal_coden_ASTM                RVCMA8
_journal_volume                    24
_journal_year                      1987
_journal_page_first                545
_journal_page_last                 551
_cell_length_a                     7.276(2)
_cell_length_b                     12.480(3)
_cell_length_c                     7.364(2)
_cell_angle_alpha                  90
_cell_angle_beta                   90
_cell_angle_gamma                  90
_cell_volume                       668.7
_cell_formula_units_Z              12
_symmetry_space_group_name_H-M     'C m c m'
_symmetry_Int_Tables_number        63
_symmetry_cell_setting             orthorhombic
loop_
_symmetry_equiv_pos_as_xyz
  'x,y,z'
  'x,-y,-z'
  'x,y,1/2-z'
  'x,-y,1/2+z'
  '-x,-y,-z'
  '-x,y,z'
  '-x,-y,1/2+z'
  '-x,y,1/2-z'
  '1/2+x,1/2+y,z'
  '1/2+x,1/2-y,-z'
  '1/2+x,1/2+y,1/2-z'
  '1/2+x,1/2-y,1/2+z'
  '1/2-x,1/2-y,-z'
  '1/2-x,1/2+y,z'
  '1/2-x,1/2-y,1/2+z'
  '1/2-x,1/2+y,1/2-z'
loop_
_atom_type_symbol
_atom_type_oxidation_number
  Cr3+   3.000
  F1-   -1.000
  N3-   -3.000
  H1+    1.000
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
  Cr1   Cr3+   4 b 0. 0.5 0. 1.  0 d
  Cr2   Cr3+   8 d 0.25 0.25 0. 1.  0 d
  F1    F1-    8 f 0. 0.216(1) 0.545(3) 1.  0 d
  F2    F1-   16 h 0.315(1) 0.105(1) 0.954(2) 1.  0 d
  F3    F1-    4 c 0. 0.541(2) 0.25 1.  0 d
  F4    F1-    8 g 0.213(2) 0.220(1) 0.25 1.  0 d
  N1    N3-    4 c 0. 0.04 0.25 0.10(3)  3 d
  H1    H1+    4 ? -1. -1. -1. 0.3  0 dum
_refine_ls_R_factor_all            0.039