data_1531106
_publ_section_title
;
 The synthesis and structure of Ca2 In N, a novel ternary indium nitride
;
_journal_name_full               'Journal of Alloys Compd.'
_journal_page_first              146
_journal_page_last               152
_journal_volume                  353
_journal_year                    2003
_chemical_formula_sum            'Ca2 In N'
_chemical_name_systematic        'Ca2 In N'
_space_group_IT_number           63
_symmetry_space_group_name_Hall  '-C 2c 2'
_symmetry_space_group_name_H-M   'C m c m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   3.532
_cell_length_b                   20.204
_cell_length_c                   4.969
_cell_volume                     354.590
_citation_journal_id_ASTM        JALCEU
_cod_data_source_file            Bailey_JALCEU_2003_1367.cif
_cod_data_source_block           Ca2In1N1
_cod_original_cell_volume        354.5905
_cod_chemical_formula_sum_orig   'Ca2 In1 N1'
_cod_database_code               1531106
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,z+1/2
x,-y,-z
-x,y,-z+1/2
-x,-y,-z
x,y,-z-1/2
-x,y,z
x,-y,z-1/2
x+1/2,y+1/2,z
-x+1/2,-y+1/2,z+1/2
x+1/2,-y+1/2,-z
-x+1/2,y+1/2,-z+1/2
-x+1/2,-y+1/2,-z
x+1/2,y+1/2,-z-1/2
-x+1/2,y+1/2,z
x+1/2,-y+1/2,z-1/2
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
In1 In-1 0 0.03863 0.25 1 0.0
Ca1 Ca+2 0 0.21876 0.25 1 0.0
N1 N-3 0 0.80094 0.25 1 0.0
Ca2 Ca+2 0 0.37994 0.25 1 0.0
