The material structure described by LuH3 crystallizes in the trigonal P-3c1 space group. Lu(1) is bonded in a 11-coordinate geometry to one H(2), two equivalent H(3), and eight equivalent H(1) atoms. There are three inequivalent H sites. In the first H site, H(2) is bonded in a trigonal planar geometry to three equivalent Lu(1) atoms. In the second H site, H(3) is bonded in a trigonal planar geometry to three equivalent Lu(1) atoms. In the third H site, H(1) is bonded in a 4-coordinate geometry to four equivalent Lu(1) atoms. is represented by the CIF card [CIF]
data_LuH3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.095
_cell_length_b   6.095
_cell_length_c   6.378
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   205.174
_cell_formula_units_Z   6
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
loop_
 _atom_site_type_symbol
 _atom_site_label
 _atom_site_symmetry_multiplicity
 _atom_site_fract_x
 _atom_site_fract_y
 _atom_site_fract_z
 _atom_site_occupancy
  Lu  Lu0  1  0.338  0.338  0.750  1.0
  Lu  Lu1  1  0.662  1.000  0.750  1.0
  Lu  Lu2  1  1.000  0.662  0.750  1.0
  Lu  Lu3  1  0.338  0.000  0.250  1.0
  Lu  Lu4  1  0.000  0.338  0.250  1.0
  Lu  Lu5  1  0.662  0.662  0.250  1.0
  H  H6  1  0.680  0.646  0.589  1.0
  H  H7  1  0.354  0.034  0.589  1.0
  H  H8  1  0.966  0.320  0.589  1.0
  H  H9  1  0.680  0.034  0.089  1.0
  H  H10  1  0.966  0.646  0.089  1.0
  H  H11  1  0.354  0.320  0.089  1.0
  H  H12  1  0.320  0.354  0.411  1.0
  H  H13  1  0.646  0.966  0.411  1.0
  H  H14  1  0.034  0.680  0.411  1.0
  H  H15  1  0.320  0.966  0.911  1.0
  H  H16  1  0.034  0.354  0.911  1.0
  H  H17  1  0.646  0.680  0.911  1.0
  H  H18  1  0.000  1.000  0.750  1.0
  H  H19  1  1.000  0.000  0.250  1.0
  H  H20  1  0.333  0.667  0.689  1.0
  H  H21  1  0.333  0.667  0.189  1.0
  H  H22  1  0.667  0.333  0.311  1.0
  H  H23  1  0.667  0.333  0.811  1.0
[/CIF]
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The material structure described by LuH3 crystallizes in the trigonal P-3c1 space group. Lu(1) is bonded in a 11-coordinate geometry to one H(2), two equivalent H(3), and eight equivalent H(1) atoms. There are three inequivalent H sites. In the first H site, H(2) is bonded in a trigonal planar geometry to three equivalent Lu(1) atoms. In the second H site, H(3) is bonded in a trigonal planar geometry to three equivalent Lu(1) atoms. In the third H site, H(1) is bonded in a 4-coordinate geometry to four equivalent Lu(1) atoms. is represented by the CIF card [CIF]
data_LuH3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.095
_cell_length_b   6.095
_cell_length_c   6.378
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   205.174
_cell_formula_units_Z   6
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
loop_
 _atom_site_type_symbol
 _atom_site_label
 _atom_site_symmetry_multiplicity
 _atom_site_fract_x
 _atom_site_fract_y
 _atom_site_fract_z
 _atom_site_occupancy
  Lu  Lu0  1  0.338  0.338  0.750  1.0
  Lu  Lu1  1  0.662  1.000  0.750  1.0
  Lu  Lu2  1  1.000  0.662  0.750  1.0
  Lu  Lu3  1  0.338  0.000  0.250  1.0
  Lu  Lu4  1  0.000  0.338  0.250  1.0
  Lu  Lu5  1  0.662  0.662  0.250  1.0
  H  H6  1  0.680  0.646  0.589  1.0
  H  H7  1  0.354  0.034  0.589  1.0
  H  H8  1  0.966  0.320  0.589  1.0
  H  H9  1  0.680  0.034  0.089  1.0
  H  H10  1  0.966  0.646  0.089  1.0
  H  H11  1  0.354  0.320  0.089  1.0
  H  H12  1  0.320  0.354  0.411  1.0
  H  H13  1  0.646  0.966  0.411  1.0
  H  H14  1  0.034  0.680  0.411  1.0
  H  H15  1  0.320  0.966  0.911  1.0
  H  H16  1  0.034  0.354  0.911  1.0
  H  H17  1  0.646  0.680  0.911  1.0
  H  H18  1  0.000  1.000  0.750  1.0
  H  H19  1  1.000  0.000  0.250  1.0
  H  H20  1  0.333  0.667  0.689  1.0
  H  H21  1  0.333  0.667  0.189  1.0
  H  H22  1  0.667  0.333  0.311  1.0
  H  H23  1  0.667  0.333  0.811  1.0
[/CIF]
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