The material described by Na4Sr2TiAs4 is alpha Pu-derived structured and crystallizes in the monoclinic Cc space group. There are four inequivalent Na sites. In the first Na site, Na(1) is bonded in a 6-coordinate geometry to one Ti(1), one As(1), one As(2), one As(4), and two equivalent As(3) atoms. In the second Na site, Na(2) is bonded in a 4-coordinate geometry to one As(3), one As(4), and two equivalent As(2) atoms. In the third Na site, Na(3) is bonded in a 4-coordinate geometry to one As(3), one As(4), and two equivalent As(1) atoms. In the fourth Na site, Na(4) is bonded in a 4-coordinate geometry to one As(1), one As(2), one As(3), and one As(4) atom. There are two inequivalent Sr sites. In the first Sr site, Sr(1) is bonded in a 5-coordinate geometry to one As(1), one As(2), one As(4), and two equivalent As(3) atoms. In the second Sr site, Sr(2) is bonded in a 5-coordinate geometry to one As(4), two equivalent As(1), and two equivalent As(2) atoms. Ti(1) is bonded in a distorted tetrahedral geometry to one Na(1), one As(1), one As(2), one As(3), and one As(4) atom. There are four inequivalent As sites. In the first As site, As(4) is bonded in a 7-coordinate geometry to one Na(1), one Na(2), one Na(3), one Na(4), one Sr(1), one Sr(2), and one Ti(1) atom. In the second As site, As(1) is bonded in a 8-coordinate geometry to one Na(1), one Na(4), two equivalent Na(3), one Sr(1), two equivalent Sr(2), and one Ti(1) atom. In the third As site, As(2) is bonded in a 8-coordinate geometry to one Na(1), one Na(4), two equivalent Na(2), one Sr(1), two equivalent Sr(2), and one Ti(1) atom. In the fourth As site, As(3) is bonded in a 8-coordinate geometry to one Na(2), one Na(3), one Na(4), two equivalent Na(1), two equivalent Sr(1), and one Ti(1) atom. is represented by the CIF file [CIF]
data_Na4Sr2TiAs4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.644
_cell_length_b   9.644
_cell_length_c   7.623
_cell_angle_alpha   89.915
_cell_angle_beta   89.915
_cell_angle_gamma   120.128
_symmetry_Int_Tables_number   1
_cell_volume   613.200
_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
  Na  Na0  1  0.472  0.942  0.384  1.0
  Na  Na1  1  0.942  0.472  0.884  1.0
  Na  Na2  1  0.866  0.728  0.209  1.0
  Na  Na3  1  0.276  0.131  0.223  1.0
  Na  Na4  1  0.855  0.133  0.219  1.0
  Na  Na5  1  0.131  0.276  0.723  1.0
  Na  Na6  1  0.728  0.866  0.709  1.0
  Na  Na7  1  0.133  0.855  0.719  1.0
  Sr  Sr8  1  0.055  0.533  0.388  1.0
  Sr  Sr9  1  0.478  0.535  0.387  1.0
  Sr  Sr10  1  0.533  0.055  0.888  1.0
  Sr  Sr11  1  0.535  0.478  0.887  1.0
  Ti  Ti12  1  0.664  0.327  0.498  1.0
  Ti  Ti13  1  0.327  0.664  0.998  1.0
  As  As14  1  0.194  0.383  0.107  1.0
  As  As15  1  0.616  0.807  0.096  1.0
  As  As16  1  0.193  0.810  0.100  1.0
  As  As17  1  0.807  0.616  0.596  1.0
  As  As18  1  0.383  0.194  0.607  1.0
  As  As19  1  0.810  0.193  0.600  1.0
  As  As20  1  0.665  0.337  0.171  1.0
  As  As21  1  0.337  0.665  0.671  1.0
[/CIF]
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The material described by Na4Sr2TiAs4 is alpha Pu-derived structured and crystallizes in the monoclinic Cc space group. There are four inequivalent Na sites. In the first Na site, Na(1) is bonded in a 6-coordinate geometry to one Ti(1), one As(1), one As(2), one As(4), and two equivalent As(3) atoms. In the second Na site, Na(2) is bonded in a 4-coordinate geometry to one As(3), one As(4), and two equivalent As(2) atoms. In the third Na site, Na(3) is bonded in a 4-coordinate geometry to one As(3), one As(4), and two equivalent As(1) atoms. In the fourth Na site, Na(4) is bonded in a 4-coordinate geometry to one As(1), one As(2), one As(3), and one As(4) atom. There are two inequivalent Sr sites. In the first Sr site, Sr(1) is bonded in a 5-coordinate geometry to one As(1), one As(2), one As(4), and two equivalent As(3) atoms. In the second Sr site, Sr(2) is bonded in a 5-coordinate geometry to one As(4), two equivalent As(1), and two equivalent As(2) atoms. Ti(1) is bonded in a distorted tetrahedral geometry to one Na(1), one As(1), one As(2), one As(3), and one As(4) atom. There are four inequivalent As sites. In the first As site, As(4) is bonded in a 7-coordinate geometry to one Na(1), one Na(2), one Na(3), one Na(4), one Sr(1), one Sr(2), and one Ti(1) atom. In the second As site, As(1) is bonded in a 8-coordinate geometry to one Na(1), one Na(4), two equivalent Na(3), one Sr(1), two equivalent Sr(2), and one Ti(1) atom. In the third As site, As(2) is bonded in a 8-coordinate geometry to one Na(1), one Na(4), two equivalent Na(2), one Sr(1), two equivalent Sr(2), and one Ti(1) atom. In the fourth As site, As(3) is bonded in a 8-coordinate geometry to one Na(2), one Na(3), one Na(4), two equivalent Na(1), two equivalent Sr(1), and one Ti(1) atom. is represented by the CIF file [CIF]
data_Na4Sr2TiAs4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.644
_cell_length_b   9.644
_cell_length_c   7.623
_cell_angle_alpha   89.915
_cell_angle_beta   89.915
_cell_angle_gamma   120.128
_symmetry_Int_Tables_number   1
_cell_volume   613.200
_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
  Na  Na0  1  0.472  0.942  0.384  1.0
  Na  Na1  1  0.942  0.472  0.884  1.0
  Na  Na2  1  0.866  0.728  0.209  1.0
  Na  Na3  1  0.276  0.131  0.223  1.0
  Na  Na4  1  0.855  0.133  0.219  1.0
  Na  Na5  1  0.131  0.276  0.723  1.0
  Na  Na6  1  0.728  0.866  0.709  1.0
  Na  Na7  1  0.133  0.855  0.719  1.0
  Sr  Sr8  1  0.055  0.533  0.388  1.0
  Sr  Sr9  1  0.478  0.535  0.387  1.0
  Sr  Sr10  1  0.533  0.055  0.888  1.0
  Sr  Sr11  1  0.535  0.478  0.887  1.0
  Ti  Ti12  1  0.664  0.327  0.498  1.0
  Ti  Ti13  1  0.327  0.664  0.998  1.0
  As  As14  1  0.194  0.383  0.107  1.0
  As  As15  1  0.616  0.807  0.096  1.0
  As  As16  1  0.193  0.810  0.100  1.0
  As  As17  1  0.807  0.616  0.596  1.0
  As  As18  1  0.383  0.194  0.607  1.0
  As  As19  1  0.810  0.193  0.600  1.0
  As  As20  1  0.665  0.337  0.171  1.0
  As  As21  1  0.337  0.665  0.671  1.0
[/CIF]
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