###############################################################################
# Crystal structure data for phase EuIrGe3
# Created with Profex 5.0.0
# Export date: October 04, 2023 - 17:23
#
# Source file: ...uIrGe3 Final refinement 3rd oct 2023/2nd Trial/EuIrGe3_15.sav
###############################################################################

data_global

_publ_contact_author_name       ? # Name of author for correspondence
_publ_contact_author_address      # Address of author for correspondence
;?
;

data_EuIrGe3_15-EuIrGe3

_chemical_name_systematic         'EuIrGe3'
_chemical_formula_structural      ? # EuIrGe3
_chemical_formula_sum             ? # EuIrGe3
_chemical_formula_weight          ? # EuIrGe3

_space_group_crystal_system tetragonal
_space_group_name_H-M_alt  'I 4 m m'
_space_group_IT_number      107 # new notation
_symmetry_Int_Tables_number 107 # depricated notation,
                                # maintained for compatibility with VESTA

loop_
   _symmetry_equiv_pos_site_id
   _symmetry_equiv_pos_as_xyz
   1    x,y,z
   2    -x,-y,z
   3    -y,x,z
   4    y,-x,z
   5    x,-y,z
   6    -x,y,z
   7    -y,-x,z
   8    y,x,z

_cell_length_a            4.33888(0)
_cell_length_b            4.33888(0)
_cell_length_c            9.89580(0)
_cell_angle_alpha         90.00000
_cell_angle_beta          90.00000
_cell_angle_gamma         90.00000

_diffrn_ambient_temperature      295
_diffrn_measurement_device_type  ? # 'Bruker D8 Advance' 'PANalytical XPert Pro'
_diffrn_radiation_probe          'x-ray'

loop_
    _diffrn_radiation_wavelength
           0.373800

_computing_structure_refinement   'BGMN'
_computing_publication_material   'Profex'

_pd_proc_ls_prof_wR_factor        42.4500
_pd_proc_ls_prof_wR_expected      10.9900
_refine_ls_goodness_of_fit_all    3.8626

_pd_block_diffractogram_id      EuIrGe3_15

loop_
   _atom_site_label
   _atom_site_type_symbol
   _atom_site_occupancy
   _atom_site_fract_x
   _atom_site_fract_y
   _atom_site_fract_z
   _atom_site_B_iso_or_equiv
   EU1   EU    1.00000  0.00000  0.00000  0.00000   2.55000(32000)
   GE2   GE    1.00000  0.00000  0.00000  0.59690(300)   5.00000
   GE3   GE    1.00000  0.00000  0.50000  0.26920(190)   5.00000
   IR4   IR    1.00000  0.00000  0.00000  0.34870(110)   1.22000(19000)

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