#------------------------------------------------------------------------------
#$Date: 2016-02-16 18:55:33 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176466 $
#$URL: svn://www.crystallography.net/cod/cif/8/10/30/8103030.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_8103030
loop_
_publ_author_name
'Katrin Meier'
'Alexander Kerkau'
'Ulrich Schwarz'
_publ_section_title
;
 Crystal structures of gadolinium pentagermanide, GdGe5 and neodymium
 pentagermanide, NdGe5
;
_journal_issue                   3
_journal_name_full
'Zeitschrift für Kristallographie - New Crystal Structures'
_journal_page_first              373
_journal_volume                  224
_journal_year                    2009
_chemical_formula_sum            'Ge5 Nd'
_chemical_formula_weight         1014.38
_space_group_IT_number           25
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2 -2'
_symmetry_space_group_name_H-M   'P m m 2'
_audit_creation_method           'WinCSD program'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   3.9894(5)
_cell_length_b                   6.1988(5)
_cell_length_c                   9.863(1)
_cell_measurement_temperature    295
_cell_volume                     243.91(4)
_computing_cell_refinement       WinCSD
_computing_data_reduction        WinCSD
_computing_structure_refinement  WinCSD
_diffrn_radiation_detector       'nine crystal multi-analyser stage'
_diffrn_radiation_monochromator  'Si 111 double-crystal monochromator'
_diffrn_radiation_source         'synchrotron ID31 ESRF'
_diffrn_radiation_type           x-ray
_diffrn_radiation_wavelength     0.39987841
_diffrn_reflns_theta_max         22.7
_exptl_absorpt_coefficient_mu    10.26
_exptl_crystal_density_diffrn    6.8942(2)
_exptl_crystal_F_000             440
_pd_char_colour                  black
_pd_char_particle_morphology     'size < 0.063mm'
_pd_meas_2theta_range_inc        0.002000
_pd_meas_2theta_range_max        45.04000
_pd_meas_2theta_range_min        2.48800
_pd_meas_number_of_points        21275
_refine_ls_matrix_type           fullcycle
_refine_ls_number_parameters     14
_refine_ls_number_reflns         540
_refine_ls_R_factor_gt           0.1071
_refine_ls_structure_factor_coef Inet
_refine_ls_weighting_details     'w = 1/[Yi+σ(Yi)]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1233
_cod_data_source_file            710017.cff
_cod_data_source_block           NdGe5
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '1/[Y~i~+\s(Y~i~)]' was changed
to 'calc'. New tag '_refine_ls_weighting_details' was created. The
value of the new tag was set to 'w = 1/[Y~i~+\s(Y~i~)]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        243.91(8)
_cod_original_sg_symbol_H-M      'I m m m'
_cod_original_formula_sum        'Nd1 Ge5'
_cod_database_code               8103030
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,y,z
x,-y,z
-x,-y,z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_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
Nd1 Nd 2 a 0 0 0 0.0051(1) Uiso 1
Ge1 Ge 8 l 0.5 0.29524(9) 0.82960(6) 0.0074(2) Uiso 1
Ge2 Ge 2 d 0 0.5 0 0.0117(3) Uiso 1
loop_
_atom_type_symbol
_atom_type_description
_atom_type_number_in_cell
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
ND Nd 2.00 -1.074 .229 WinCSD
GE Ge 10.00 1.474 .737 WinCSD
