The structure described by MgLuSe3 crystallizes in the monoclinic C2/m space group. Mg(1) is bonded in a 4-coordinate geometry to two equivalent Se(2) and four equivalent Se(1) atoms. Lu(1) is bonded in a 6-coordinate geometry to two equivalent Se(2) and four equivalent Se(1) atoms. There are two inequivalent Se sites. In the first Se site, Se(1) is bonded in a 4-coordinate geometry to two equivalent Mg(1) and two equivalent Lu(1) atoms. In the second Se site, Se(2) is bonded to two equivalent Mg(1) and two equivalent Lu(1) atoms to form edge-sharing SeLu2Mg2 trigonal pyramids. is represented by the CIF card [CIF]
data_LuMgSe3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.511
_cell_length_b   7.189
_cell_length_c   7.189
_cell_angle_alpha   69.092
_cell_angle_beta   72.608
_cell_angle_gamma   107.392
_symmetry_Int_Tables_number   1
_cell_volume   267.141
_cell_formula_units_Z   2
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  0.779  0.777  0.223  1.0
  Lu  Lu1  1  0.221  0.223  0.777  1.0
  Mg  Mg2  1  1.000  0.669  0.669  1.0
  Mg  Mg3  1  1.000  0.331  0.331  1.0
  Se  Se4  1  0.785  0.882  0.811  1.0
  Se  Se5  1  0.215  0.118  0.189  1.0
  Se  Se6  1  0.215  0.811  0.882  1.0
  Se  Se7  1  0.785  0.189  0.118  1.0
  Se  Se8  1  0.294  0.581  0.419  1.0
  Se  Se9  1  0.706  0.419  0.581  1.0
[/CIF]
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The structure described by MgLuSe3 crystallizes in the monoclinic C2/m space group. Mg(1) is bonded in a 4-coordinate geometry to two equivalent Se(2) and four equivalent Se(1) atoms. Lu(1) is bonded in a 6-coordinate geometry to two equivalent Se(2) and four equivalent Se(1) atoms. There are two inequivalent Se sites. In the first Se site, Se(1) is bonded in a 4-coordinate geometry to two equivalent Mg(1) and two equivalent Lu(1) atoms. In the second Se site, Se(2) is bonded to two equivalent Mg(1) and two equivalent Lu(1) atoms to form edge-sharing SeLu2Mg2 trigonal pyramids. is represented by the CIF card [CIF]
data_LuMgSe3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.511
_cell_length_b   7.189
_cell_length_c   7.189
_cell_angle_alpha   69.092
_cell_angle_beta   72.608
_cell_angle_gamma   107.392
_symmetry_Int_Tables_number   1
_cell_volume   267.141
_cell_formula_units_Z   2
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  0.779  0.777  0.223  1.0
  Lu  Lu1  1  0.221  0.223  0.777  1.0
  Mg  Mg2  1  1.000  0.669  0.669  1.0
  Mg  Mg3  1  1.000  0.331  0.331  1.0
  Se  Se4  1  0.785  0.882  0.811  1.0
  Se  Se5  1  0.215  0.118  0.189  1.0
  Se  Se6  1  0.215  0.811  0.882  1.0
  Se  Se7  1  0.785  0.189  0.118  1.0
  Se  Se8  1  0.294  0.581  0.419  1.0
  Se  Se9  1  0.706  0.419  0.581  1.0
[/CIF]
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