#------------------------------------------------------------------------------ #$Date: 2016-02-13 21:28:24 +0200 (Sat, 13 Feb 2016) $ #$Revision: 176429 $ #$URL: file:///home/coder/svn-repositories/cod/cif/1/53/41/1534157.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_1534157 loop_ _publ_author_name 'Andresen, A.F.' 'Fischer, P.' 'Kay, M.I.' _publ_section_title ; A neutron diffraction study of Ca N H ; _journal_name_full 'Helvetica Physica Acta' _journal_page_first 195 _journal_page_last 195 _journal_volume 37 _journal_year 1964 _chemical_formula_sum 'Ca H N' _chemical_name_systematic 'Ca N H' _space_group_IT_number 202 _symmetry_space_group_name_Hall '-F 2 2 3' _symmetry_space_group_name_H-M 'F m -3' _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_formula_units_Z 4 _cell_length_a 5.13 _cell_length_b 5.13 _cell_length_c 5.13 _cell_volume 135.006 _citation_journal_id_ASTM HPACAK _cod_data_source_file Andresen_HPACAK_1964_1640.cif _cod_data_source_block H1Ca1N1 _cod_original_cell_volume 135.0057 _cod_original_formula_sum 'H1 Ca1 N1' _cod_database_code 1534157 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,z,x y,-z,-x -y,z,-x -y,-z,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 x,y+1/2,z+1/2 -x,-y+1/2,z+1/2 x,-y+1/2,-z+1/2 -x,y+1/2,-z+1/2 z,x+1/2,y+1/2 -z,-x+1/2,y+1/2 z,-x+1/2,-y+1/2 -z,x+1/2,-y+1/2 y,z+1/2,x+1/2 y,-z+1/2,-x+1/2 -y,z+1/2,-x+1/2 -y,-z+1/2,x+1/2 -x,-y+1/2,-z+1/2 x,y+1/2,-z+1/2 -x,y+1/2,z+1/2 x,-y+1/2,z+1/2 -z,-x+1/2,-y+1/2 z,x+1/2,-y+1/2 -z,x+1/2,y+1/2 z,-x+1/2,y+1/2 -y,-z+1/2,-x+1/2 -y,z+1/2,x+1/2 y,-z+1/2,x+1/2 y,z+1/2,-x+1/2 x+1/2,y,z+1/2 -x+1/2,-y,z+1/2 x+1/2,-y,-z+1/2 -x+1/2,y,-z+1/2 z+1/2,x,y+1/2 -z+1/2,-x,y+1/2 z+1/2,-x,-y+1/2 -z+1/2,x,-y+1/2 y+1/2,z,x+1/2 y+1/2,-z,-x+1/2 -y+1/2,z,-x+1/2 -y+1/2,-z,x+1/2 -x+1/2,-y,-z+1/2 x+1/2,y,-z+1/2 -x+1/2,y,z+1/2 x+1/2,-y,z+1/2 -z+1/2,-x,-y+1/2 z+1/2,x,-y+1/2 -z+1/2,x,y+1/2 z+1/2,-x,y+1/2 -y+1/2,-z,-x+1/2 -y+1/2,z,x+1/2 y+1/2,-z,x+1/2 y+1/2,z,-x+1/2 x+1/2,y+1/2,z -x+1/2,-y+1/2,z x+1/2,-y+1/2,-z -x+1/2,y+1/2,-z z+1/2,x+1/2,y -z+1/2,-x+1/2,y z+1/2,-x+1/2,-y -z+1/2,x+1/2,-y y+1/2,z+1/2,x y+1/2,-z+1/2,-x -y+1/2,z+1/2,-x -y+1/2,-z+1/2,x -x+1/2,-y+1/2,-z x+1/2,y+1/2,-z -x+1/2,y+1/2,z x+1/2,-y+1/2,z -z+1/2,-x+1/2,-y z+1/2,x+1/2,-y -z+1/2,x+1/2,y z+1/2,-x+1/2,y -y+1/2,-z+1/2,-x -y+1/2,z+1/2,x y+1/2,-z+1/2,x y+1/2,z+1/2,-x loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy _atom_site_U_iso_or_equiv Ca1 Ca+2 0 0 0 1 0.0 N1 N-3 0.5 0.5 0.5 1 0.0