#------------------------------------------------------------------------------
#$Date: 2016-02-18 13:25:00 +0100 (jue 18 de feb de 2016) $
#$Revision: 176728 $
#$URL: svn://www.crystallography.net/cod/cif/8/10/35/8103501.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_8103501
loop_
_publ_author_name
'Kubel, F.'
_publ_section_title
;
 Crystal structure of lithium cobalt double orthophosphate, LiCoPO4
;
_journal_issue                   9
_journal_name_full               'Zeitschrift für Kristallographie'
_journal_page_first              755
_journal_paper_doi               10.1524/zkri.1994.209.9.755
_journal_volume                  209
_journal_year                    1994
_chemical_formula_moiety         'Li Co (P O4)'
_chemical_formula_sum            'Co Li O4 P'
_space_group_IT_number           62
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.2001(6)
_cell_length_b                   5.9199(4)
_cell_length_c                   4.690(2)
_cell_volume                     283.20(12)
_computing_structure_solution    'XTAL 3.2'
_diffrn_ambient_temperature      300
_diffrn_measurement_device_type  'Enraf-Nonius CAD 4'
_diffrn_measurement_method       ω/2θ
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.5418
_diffrn_reflns_theta_max         75.16
_exptl_absorpt_coefficient_mu    51.56
_exptl_crystal_colour            red
_exptl_crystal_description       prism
_exptl_crystal_size_max          0.158
_exptl_crystal_size_mid          0.108
_exptl_crystal_size_min          0.090
_refine_ls_number_parameters     42
_refine_ls_R_factor_gt           0.030
_refine_ls_wR_factor_gt          0.032
_reflns_number_total             314
_reflns_threshold_expression     I>3σ(I)
_cod_data_source_file            zkri.1994.209.9.755.cif
_cod_data_source_block           zkri.1994.209.9.755
_cod_original_cell_volume        283.2(1)
_cod_database_code               8103501
loop_
_symmetry_equiv_pos_as_xyz
X,Y,Z
-X+1/2,-Y,Z+1/2
-X,Y+1/2,-Z
X+1/2,-Y+1/2,-Z+1/2
-X,-Y,-Z
X+1/2,Y,-Z+1/2
X,-Y+1/2,Z
-X+1/2,Y+1/2,Z+1/2
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
Li 0.014(2) 0.010(3) 0.019(5) 0.004(2) 0.003(2) -0.001(2)
P 0.0005(3) 0.0043(4) 0.0056(6) 0 0.0003(3) 0
Co 0.0013(3) 0.0041(3) 0.0068(6) 0 0.0007(2) 0
O(1) 0.0050(7) 0.0078(7) 0.007(2) 0 -0.0010(8) 0
O(2) 0.0008(6) 0.0097(7) 0.008(2) 0 -0.0004(8) 0
O(3) 0.0060(5) 0.0062(5) 0.007(1) 0.0020(4) 0.0015(6) 0.0005(6)
loop_
_atom_site_label
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Li 4a 0.5 0.5 0.5
P 4c 0.09447(5) 0.25 0.4184(2)
Co 4c 0.27859(4) 0.25 0.9793(1)
O(1) 4c 0.0977(1) 0.25 0.7410(6)
O(2) 4c 0.4550(2) 0.25 0.2043(7)
O(3) 8d 0.1663(1) 0.0446(2) 0.2820(5)
