data_NIMS_MatNavi_4295520578_1_2

#
# COPYRIGHT NOTICE
#
# This CIF data is created using data from AtomWork, published 2010/06 by
# National Institute for Materials Science (NIMS), Tsukuba, Japan. Copyright
# 2010 by NIMS and  Materials Phases Data system (MPDS), Vitznau,
# Switzerland. All Rghts Reserved.
#
# DISCLAIMER
#
# The values reported here are taken from the literature and other sources and
# the author does not warrant their correctness nor accept any
# responsibility for errors. Users are advised to consult the primarysources.
#

_chemical_formula_sum 'Ca3 O8 P2'
_space_group_crystal_system trigonal
_symmetry_space_group_name_H-M 'R 3 c'
_symmetry_Int_Tables_number 161

loop_
    _symmetry_equiv_pos_site_id
    _symmetry_equiv_pos_as_xyz
1 x,y,z
2 -y,x-y,z
3 -x+y,-x,z
4 -y,-x,z+1/2
5 -x+y,y,z+1/2
6 x,x-y,z+1/2
7 x+2/3,y+1/3,z+1/3
8 -y+2/3,x-y+1/3,z+1/3
9 -x+y+2/3,-x+1/3,z+1/3
10 -y+2/3,-x+1/3,z+5/6
11 -x+y+2/3,y+1/3,z+5/6
12 x+2/3,x-y+1/3,z+5/6
13 x+1/3,y+2/3,z+2/3
14 -y+1/3,x-y+2/3,z+2/3
15 -x+y+1/3,-x+2/3,z+2/3
16 -y+1/3,-x+2/3,z+1/6
17 -x+y+1/3,y+2/3,z+1/6
18 x+1/3,x-y+2/3,z+1/6

_cell_length_a 10.36
_cell_length_b 10.36
_cell_length_c 37.23
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 120
_cell_volume 3460.5
_cell_formula_units_Z 21

loop_
    _atom_site_label
    _atom_site_fract_x
    _atom_site_fract_y
    _atom_site_fract_z
    _atom_site_occupancy
    _atom_site_symmetry_multiplicity
    _atom_site_Wyckoff_symbol
    _atom_site_U_iso_or_equiv
    _atom_site_type_symbol
O1 0.05033 0.38867 0.05467 1.0 18 b ? O
O2 0.09033 0.17967 0.03967 1.0 18 b ? O
O3 0.13733 0.28267 0.17867 1.0 18 b ? O
P1 0.13733 0.31887 0.13457 1.0 18 b ? P
O4 0.151 0.003 0.248 1.0 18 b ? O
P2 0.16193 0.35707 0.03217 1.0 18 b ? P
O5 0.174 0.077 0.455 1.0 18 b ? O
O6 0.21833 0.23667 0.11467 1.0 18 b ? O
O7 0.227 0.219 0.379 1.0 18 b ? O
O8 0.27 0.077 0.325 1.0 18 b ? O
Ca1 0.2702 0.1501 0.1741 1.0 18 b ? Ca
Ca2 0.274 0.1391 0.0688 1.0 18 b ? Ca
O9 0.29533 0.03467 0.12467 1.0 18 b ? O
Ca3 0.3827 0.1753 0.2675 1.0 18 b ? Ca
Ca4 0 0 0.0 1.0 6 a ? Ca
O10 0 0 0.19 1.0 6 a ? O
P3 0 0 0.233 1.0 6 a ? P
Ca5 0 0 0.316 0.500 6 a ? Ca

_publ_section_title 'ELECTRICAL CONDUCTIVITY OF Ca₃(V₁₋ₓPₓO₄)₂ SOLID SOLUTIONS'
_journal_coden_ASTM INOMAF
_journal_name_full 'Inorg. Mater.'
_journal_year 1988
_journal_volume 24
_journal_page_first 81
_journal_page_last 83
_journal_language English

loop_
    _publ_author_name
'Leonidov I.A.'
'Khodos M.Y.'
'Fotiev A.A.'
