#------------------------------------------------------------------------------
#$Date: 2016-02-14 15:26:36 +0100 (dom 14 de feb de 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/2/10/41/2104124.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2104124
loop_
_publ_author_name
'Yang, J.'
_publ_section_title
;
 Structural analysis of perovskite LaCr~1{-~x}NiₓO₃
 by Rietveld refinement of X-ray powder diffraction data
;
_journal_coeditor_code           BP5009
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              281
_journal_page_last               286
_journal_paper_doi               10.1107/S0108768108005739
_journal_volume                  64
_journal_year                    2008
_chemical_formula_moiety         'Cr0.4 La1 Ni0.6 O3'
_chemical_formula_structural     'Cr0.4 La1 Ni0.6 O3'
_chemical_formula_sum            'Cr0.4 La Ni0.6 O3'
_chemical_formula_weight         242.9182
_chemical_name_common            'Lanthanum Chromium Nickel trioxide'
_space_group_crystal_system      orthorhombic
_space_group_IT_number           62
_space_group_name_Hall           '-P 2c 2ab'
_space_group_name_H-M_alt        'P b n m'
_symmetry_space_group_name_Hall  '-P 2c 2ab'
_symmetry_space_group_name_H-M   'P b n m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   5.51800(10)
_cell_length_b                   5.4735(3)
_cell_length_c                   7.7529(5)
_cell_measurement_temperature    298
_cell_volume                     234.16(2)
_computing_cell_refinement       'X'Pert PRO MPD(Philips, 2003)'
_computing_data_collection       'X'Pert PRO MPD(Philips, 2003)'
_computing_data_reduction        'X'Pert PRO MPD(Philips, 2003)'
_computing_molecular_graphics    'Rietica (Hunter, 1997)'
_computing_structure_refinement  'Rietica (Hunter, 1997)'
_computing_structure_solution    'Rietica (Hunter, 1997)'
_diffrn_ambient_temperature      298
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measurement_device_type  'Philips X'Pert PRO'
_diffrn_radiation_monochromator  Graphite
_diffrn_radiation_source         'Philips high intensity ceramic sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54176
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_theta_full        80
_exptl_absorpt_correction_type   none
_exptl_crystal_density_diffrn    6.855
_exptl_crystal_density_method    'not measured'
_refine_ls_goodness_of_fit_all   0.0162
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     23
_refine_ls_number_restraints     0
_refine_ls_shift/su_max          0.0001
_refine_ls_shift/su_mean         0.0000
_refine_ls_weighting_details     'w = 1/[σ²(F)+0.0001F²]'
_refine_ls_weighting_scheme      sigma
_cod_data_source_file            bp5009.cif
_cod_data_source_block           LaCr0.4Ni0.6O3
_cod_depositor_comments
;
The following automatic conversions were performed:
'_space_group_crystal_system' value 'Orthorhombic' changed to
'orthorhombic' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_space_group_crystal_system' value 'Orthorhombic' changed to
'orthorhombic' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        234.163(4)
_cod_original_formula_sum        'Cr0.4 La1 Ni0.6 O3'
_cod_database_code               2104124
loop_
_symmetry_equiv_pos_as_xyz
'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, -y, -z'
'x, y, -z-1/2'
'-x-1/2, y-1/2, z'
'x-1/2, -y-1/2, z-1/2'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
La La 0.4926(4) 0.02420(10) 0.25 0.6 Uiso 1.0
Cr Cr 0 0 0 0.6 Uiso 0.4
Ni Ni 0 0 0 0.6 Uiso 0.6
O O1 0.5656(2) 0.4865(4) 0.25 0.6 Uiso 1.0
O O2 0.23270(10) 0.2863(3) 0.0286(8) 0.6 Uiso 1.0
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
La -1.4094 9.0376 'International Tables Vol C Tables 4.2.6.8'
Cr -0.1635 2.4439 'International Tables Vol C Tables 4.2.6.8'
Ni -3.0029 0.5091 'International Tables Vol C Tables 4.2.6.8'
O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8'
