The material structure described by BaMgCuS2 crystallizes in the monoclinic Pm space group. Ba(1) is bonded in a 8-coordinate geometry to four equivalent S(1) and four equivalent S(2) atoms. Mg(1) is bonded in a 6-coordinate geometry to two equivalent Cu(1), two equivalent S(1), and two equivalent S(2) atoms. Cu(1) is bonded in a 4-coordinate geometry to two equivalent Mg(1), one S(1), and one S(2) atom. There are two inequivalent S sites. In the first S site, S(1) is bonded in a 7-coordinate geometry to four equivalent Ba(1), two equivalent Mg(1), and one Cu(1) atom. In the second S site, S(2) is bonded in a 7-coordinate geometry to four equivalent Ba(1), two equivalent Mg(1), and one Cu(1) atom. is represented by the CIF card [CIF]
data_BaMgCuS2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.768
_cell_length_b   5.527
_cell_length_c   5.407
_cell_angle_alpha   82.998
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   111.751
_cell_formula_units_Z   1
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
  Ba  Ba0  1  0.500  0.438  0.452  1.0
  Mg  Mg1  1  0.500  0.853  0.858  1.0
  Cu  Cu2  1  0.000  0.111  0.104  1.0
  S  S3  1  0.000  0.507  0.956  1.0
  S  S4  1  0.000  0.953  0.505  1.0
[/CIF]
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The material structure described by BaMgCuS2 crystallizes in the monoclinic Pm space group. Ba(1) is bonded in a 8-coordinate geometry to four equivalent S(1) and four equivalent S(2) atoms. Mg(1) is bonded in a 6-coordinate geometry to two equivalent Cu(1), two equivalent S(1), and two equivalent S(2) atoms. Cu(1) is bonded in a 4-coordinate geometry to two equivalent Mg(1), one S(1), and one S(2) atom. There are two inequivalent S sites. In the first S site, S(1) is bonded in a 7-coordinate geometry to four equivalent Ba(1), two equivalent Mg(1), and one Cu(1) atom. In the second S site, S(2) is bonded in a 7-coordinate geometry to four equivalent Ba(1), two equivalent Mg(1), and one Cu(1) atom. is represented by the CIF card [CIF]
data_BaMgCuS2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.768
_cell_length_b   5.527
_cell_length_c   5.407
_cell_angle_alpha   82.998
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   111.751
_cell_formula_units_Z   1
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
  Ba  Ba0  1  0.500  0.438  0.452  1.0
  Mg  Mg1  1  0.500  0.853  0.858  1.0
  Cu  Cu2  1  0.000  0.111  0.104  1.0
  S  S3  1  0.000  0.507  0.956  1.0
  S  S4  1  0.000  0.953  0.505  1.0
[/CIF]
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