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#$Date: 2017-02-10 15:10:13 +0200 (Fri, 10 Feb 2017) $
#$Revision: 191974 $
#$URL: file:///home/coder/svn-repositories/cod/cif/8/10/08/8100807.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_8100807
loop_
_publ_author_name
'Zherebtsov, D. A.'
'Akselrud, L. G.'
'Niewa, R.'
_publ_section_title
;
Crystal structure of dicalcium trinitrido monovanadate(V), Ca₂[VN₃]
;
_journal_issue                   4
_journal_name_full
'Zeitschrift für Kristallographie - New Crystal Structures'
_journal_page_first              469
_journal_page_last               469
_journal_volume                  217
_journal_year                    2002
_chemical_formula_structural     Ca2VN3
_chemical_formula_sum            'Ca2 N3 V'
_chemical_formula_weight         173.12
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 92.342(1)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   5.59538(5)
_cell_length_b                   10.41027(1)
_cell_length_c                   11.62243(1)
_cell_measurement_temperature    293(2)
_cell_volume                     676.43(2)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    3.3998(1)
_cod_depositor_comments
;
 Changing the _atom_site_occupancy data item value from '.' to '1'
 for all fully occupied atom sites.

 Antanas Vaitkus,
 2017-02-10
;
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               8100807
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, 1/2-z'
'-x, -y, -z'
'x, -y, -1/2+z'
'1/2+x, 1/2+y, z'
'1/2-x, 1/2+y, 1/2-z'
'1/2-x, 1/2-y, -z'
'1/2+x, 1/2-y, -1/2+z'
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_thermal_displace_type
_atom_site_U_iso_or_equiv
_atom_site_symmetry_multiplicity
_atom_site_type_symbol
_atom_site_occupancy
V 0.2345(2) 0.00014(1) 0.33753(1) Uiso 0.0092(3) 8 V 1
Ca1 0.7296(2) 0.11210(1) 0.42242(1) Uiso 0.0094(4) 8 Ca 1
Ca2 0.2631(3) 0.20381(1) 0.64886(1) Uiso 0.0094(4) 8 Ca 1
N1 0.2866(8) 0.0937(4) 0.4604(3) Uiso 0.00836 8 N 1
N2 0.8164(8) 0.1671(4) 0.6302(4) Uiso 0.00836 8 N 1
N3 0 0.5067(6) 0.25 Uiso 0.00836 4 N 1
N4 0 0.0896(6) 0.25 Uiso 0.00836 4 N 1
