#------------------------------------------------------------------------------
#$Date: 2016-03-21 01:21:50 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178377 $
#$URL: svn://www.crystallography.net/cod/cif/4/00/18/4001867.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_4001867
loop_
_publ_author_name
'Fulfer, Bradford W.'
'McAlpin, Jacob D.'
'Engelkemier, Joshua'
'McCandless, Gregory T.'
'Prestigiacomo, Joseph'
'Stadler, Shane'
'Fredrickson, Daniel C.'
'Chan, Julia Y.'
_publ_section_title
;
 Filling in the Holes: Structural and Magnetic Properties of the Chemical
 Pressure Stabilized LnMnxGa3(Ln = Ho--Tm;x< 0.15)
;
_journal_issue                   2
_journal_name_full               'Chemistry of Materials'
_journal_page_first              1170
_journal_paper_doi               10.1021/cm4035424
_journal_volume                  26
_journal_year                    2014
_chemical_formula_sum            'Er Ga3'
_chemical_formula_weight         376.42
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           221
_symmetry_space_group_name_Hall  '-P 4 2 3'
_symmetry_space_group_name_H-M   'P m -3 m'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            1
_cell_length_a                   4.2149(10)
_cell_length_b                   4.2149(10)
_cell_length_c                   4.2149(10)
_cell_measurement_temperature    293(2)
_cell_volume                     74.88(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0086
_diffrn_reflns_av_sigmaI/netI    0.0103
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       4
_diffrn_reflns_limit_k_min       -4
_diffrn_reflns_limit_l_max       4
_diffrn_reflns_limit_l_min       -4
_diffrn_reflns_number            108
_diffrn_reflns_theta_full        33.56
_diffrn_reflns_theta_max         33.56
_diffrn_reflns_theta_min         4.84
_exptl_absorpt_coefficient_mu    54.087
_exptl_absorpt_correction_T_max  0.1729
_exptl_absorpt_correction_T_min  0.0744
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_density_diffrn    8.348
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             161
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.798
_refine_diff_density_min         -0.796
_refine_diff_density_rms         0.236
_refine_ls_extinction_coef       0.039(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.412
_refine_ls_matrix_type           full
_refine_ls_number_parameters     5
_refine_ls_number_reflns         50
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.412
_refine_ls_R_factor_all          0.0134
_refine_ls_R_factor_gt           0.0134
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0190P)²+0.1417P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0360
_refine_ls_wR_factor_ref         0.0360
_reflns_number_gt                50
_reflns_number_total             50
_reflns_threshold_expression     >2σ(I)
_cod_data_source_file            cm4035424_si_001.cif
_cod_data_source_block           shelxl
_cod_database_code               4001867
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'x, z, y'
'y, -z, x'
'y, x, -z'
'x, -z, y'
'-z, y, x'
'z, x, -y'
'y, z, -x'
'z, y, -x'
'-z, x, -y'
'x, z, -y'
'y, -z, -x'
'x, -z, -y'
'-z, y, -x'
'x, -y, z'
'y, -x, z'
'x, -y, -z'
'y, -x, -z'
'-y, -z, -x'
'-x, -y, z'
'-y, -x, -z'
'-z, -x, -y'
'-z, -y, -x'
'z, -x, -y'
'-x, -y, -z'
'-x, -z, -y'
'-y, z, -x'
'-y, -x, z'
'-x, z, -y'
'z, -y, -x'
'-z, -x, y'
'-y, -z, x'
'-z, -y, x'
'z, -x, y'
'-x, -z, y'
'-y, z, x'
'-x, z, y'
'z, -y, x'
'-x, y, -z'
'-y, x, -z'
'-x, y, z'
'-y, x, z'
'y, z, x'
'x, y, -z'
'y, x, z'
'z, x, y'
'z, y, x'
'-z, x, y'
loop_
_atom_site_label
_atom_site_type_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
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Er1 Er 0.0000 0.0000 0.0000 0.0054(2) Uani 1 48 d S
Ga2 Ga 0.0000 0.5000 0.5000 0.0097(3) Uani 1 16 d S
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Er Er -0.2586 4.9576 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ga Ga 0.2307 1.6083 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
Ga2 Er1 Ga2 60.0 4_556 .
Ga2 Er1 Ga2 120.0 4_556 1_544
Ga2 Er1 Ga2 180.0 . 1_544
Ga2 Er1 Ga2 180.0 4_556 4_455
Ga2 Er1 Ga2 120.0 . 4_455
Ga2 Er1 Ga2 60.0 1_544 4_455
Ga2 Er1 Ga2 60.0 4_556 3_565
Ga2 Er1 Ga2 60.0 . 3_565
Ga2 Er1 Ga2 120.0 1_544 3_565
Ga2 Er1 Ga2 120.0 4_455 3_565
Ga2 Er1 Ga2 120.0 4_556 3_455
Ga2 Er1 Ga2 120.0 . 3_455
Ga2 Er1 Ga2 60.0 1_544 3_455
Ga2 Er1 Ga2 60.0 4_455 3_455
Ga2 Er1 Ga2 180.0 3_565 3_455
Ga2 Er1 Ga2 120.0 4_556 1_554
Ga2 Er1 Ga2 90.0 . 1_554
Ga2 Er1 Ga2 90.0 1_544 1_554
Ga2 Er1 Ga2 60.0 4_455 1_554
Ga2 Er1 Ga2 60.0 3_565 1_554
Ga2 Er1 Ga2 120.0 3_455 1_554
Ga2 Er1 Ga2 120.0 4_556 3_465
Ga2 Er1 Ga2 60.0 . 3_465
Ga2 Er1 Ga2 120.0 1_544 3_465
Ga2 Er1 Ga2 60.0 4_455 3_465
Ga2 Er1 Ga2 90.0 3_565 3_465
Ga2 Er1 Ga2 90.0 3_455 3_465
Ga2 Er1 Ga2 60.0 1_554 3_465
Ga2 Er1 Ga2 60.0 4_556 3
Ga2 Er1 Ga2 120.0 . 3
Ga2 Er1 Ga2 60.0 1_544 3
Ga2 Er1 Ga2 120.0 4_455 3
Ga2 Er1 Ga2 90.0 3_565 3
Ga2 Er1 Ga2 90.0 3_455 3
Ga2 Er1 Ga2 120.0 1_554 3
Ga2 Er1 Ga2 180.0 3_465 3
Ga2 Er1 Ga2 60.0 4_556 1_545
Ga2 Er1 Ga2 90.0 . 1_545
Ga2 Er1 Ga2 90.0 1_544 1_545
Ga2 Er1 Ga2 120.0 4_455 1_545
Ga2 Er1 Ga2 120.0 3_565 1_545
Ga2 Er1 Ga2 60.0 3_455 1_545
Ga2 Er1 Ga2 180.0 1_554 1_545
Ga2 Er1 Ga2 120.0 3_465 1_545
Ga2 Er1 Ga2 60.0 3 1_545
Ga2 Er1 Ga2 90.0 4_556 4
Ga2 Er1 Ga2 120.0 . 4
Ga2 Er1 Ga2 60.0 1_544 4
Ga2 Er1 Ga2 90.0 4_455 4
Ga2 Er1 Ga2 60.0 3_565 4
Ga2 Er1 Ga2 120.0 3_455 4
Ga2 Er1 Ga2 60.0 1_554 4
Ga2 Er1 Ga2 120.0 3_465 4
Ga2 Er1 Ga2 60.0 3 4
Ga2 Er1 Ga2 120.0 1_545 4
Ga2 Er1 Ga2 90.0 4_556 4_456
Ga2 Er1 Ga2 60.0 . 4_456
Ga2 Er1 Ga2 120.0 1_544 4_456
Ga2 Er1 Ga2 90.0 4_455 4_456
Ga2 Er1 Ga2 120.0 3_565 4_456
Ga2 Er1 Ga2 60.0 3_455 4_456
Ga2 Er1 Ga2 120.0 1_554 4_456
Ga2 Er1 Ga2 60.0 3_465 4_456
Ga2 Er1 Ga2 120.0 3 4_456
Ga2 Er1 Ga2 60.0 1_545 4_456
Ga2 Er1 Ga2 180.0 4 4_456
Ga2 Ga2 Er1 120.0 4_566 .
Ga2 Ga2 Ga2 180.0 4_566 4_456
Er1 Ga2 Ga2 60.0 . 4_456
Ga2 Ga2 Ga2 60.0 4_566 3_566
Er1 Ga2 Ga2 120.0 . 3_566
Ga2 Ga2 Ga2 120.0 4_456 3_566
Ga2 Ga2 Er1 60.0 4_566 1_566
Er1 Ga2 Er1 180.0 . 1_566
Ga2 Ga2 Er1 120.0 4_456 1_566
Ga2 Ga2 Er1 60.0 3_566 1_566
Ga2 Ga2 Ga2 120.0 4_566 3_465
Er1 Ga2 Ga2 60.0 . 3_465
Ga2 Ga2 Ga2 60.0 4_456 3_465
Ga2 Ga2 Ga2 180.0 3_566 3_465
Er1 Ga2 Ga2 120.0 1_566 3_465
Ga2 Ga2 Er1 60.0 4_566 1_565
Er1 Ga2 Er1 90.0 . 1_565
Ga2 Ga2 Er1 120.0 4_456 1_565
Ga2 Ga2 Er1 120.0 3_566 1_565
Er1 Ga2 Er1 90.0 1_566 1_565
Ga2 Ga2 Er1 60.0 3_465 1_565
Ga2 Ga2 Ga2 120.0 4_566 3_466
Er1 Ga2 Ga2 120.0 . 3_466
Ga2 Ga2 Ga2 60.0 4_456 3_466
Ga2 Ga2 Ga2 90.0 3_566 3_466
Er1 Ga2 Ga2 60.0 1_566 3_466
Ga2 Ga2 Ga2 90.0 3_465 3_466
Er1 Ga2 Ga2 120.0 1_565 3_466
Ga2 Ga2 Ga2 60.0 4_566 3_565
Er1 Ga2 Ga2 60.0 . 3_565
Ga2 Ga2 Ga2 120.0 4_456 3_565
Ga2 Ga2 Ga2 90.0 3_566 3_565
Er1 Ga2 Ga2 120.0 1_566 3_565
Ga2 Ga2 Ga2 90.0 3_465 3_565
Er1 Ga2 Ga2 60.0 1_565 3_565
Ga2 Ga2 Ga2 180.0 3_466 3_565
Ga2 Ga2 Er1 120.0 4_566 1_556
Er1 Ga2 Er1 90.0 . 1_556
Ga2 Ga2 Er1 60.0 4_456 1_556
Ga2 Ga2 Er1 60.0 3_566 1_556
Er1 Ga2 Er1 90.0 1_566 1_556
Ga2 Ga2 Er1 120.0 3_465 1_556
Er1 Ga2 Er1 180.0 1_565 1_556
Ga2 Ga2 Er1 60.0 3_466 1_556
Ga2 Ga2 Er1 120.0 3_565 1_556
Ga2 Ga2 Ga2 90.0 4_566 4_556
Er1 Ga2 Ga2 60.0 . 4_556
Ga2 Ga2 Ga2 90.0 4_456 4_556
Ga2 Ga2 Ga2 60.0 3_566 4_556
Er1 Ga2 Ga2 120.0 1_566 4_556
Ga2 Ga2 Ga2 120.0 3_465 4_556
Er1 Ga2 Ga2 120.0 1_565 4_556
Ga2 Ga2 Ga2 120.0 3_466 4_556
Ga2 Ga2 Ga2 60.0 3_565 4_556
Er1 Ga2 Ga2 60.0 1_556 4_556
Ga2 Ga2 Ga2 90.0 4_566 4_466
Er1 Ga2 Ga2 120.0 . 4_466
Ga2 Ga2 Ga2 90.0 4_456 4_466
Ga2 Ga2 Ga2 120.0 3_566 4_466
Er1 Ga2 Ga2 60.0 1_566 4_466
Ga2 Ga2 Ga2 60.0 3_465 4_466
Er1 Ga2 Ga2 60.0 1_565 4_466
Ga2 Ga2 Ga2 60.0 3_466 4_466
Ga2 Ga2 Ga2 120.0 3_565 4_466
Er1 Ga2 Ga2 120.0 1_556 4_466
Ga2 Ga2 Ga2 180.0 4_556 4_466
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Er1 Ga2 2.9804(7) 4_556
Er1 Ga2 2.9804(7) .
Er1 Ga2 2.9804(7) 1_544
Er1 Ga2 2.9804(7) 4_455
Er1 Ga2 2.9804(7) 3_565
Er1 Ga2 2.9804(7) 3_455
Er1 Ga2 2.9804(7) 1_554
Er1 Ga2 2.9804(7) 3_465
Er1 Ga2 2.9804(7) 3
Er1 Ga2 2.9804(7) 1_545
Er1 Ga2 2.9804(7) 4
Er1 Ga2 2.9804(7) 4_456
Ga2 Ga2 2.9804(7) 4_566
Ga2 Ga2 2.9804(7) 4_456
Ga2 Ga2 2.9804(7) 3_566
Ga2 Er1 2.9804(7) 1_566
Ga2 Ga2 2.9804(7) 3_465
Ga2 Er1 2.9804(7) 1_565
Ga2 Ga2 2.9804(7) 3_466
Ga2 Ga2 2.9804(7) 3_565
Ga2 Er1 2.9804(7) 1_556
Ga2 Ga2 2.9804(7) 4_556
Ga2 Ga2 2.9804(7) 4_466
