The material described by TaFeAs crystallizes in the orthorhombic Pnma space group. Ta(1) is bonded in a 11-coordinate geometry to six equivalent Fe(1) and five equivalent As(1) atoms. Fe(1) is bonded in a 4-coordinate geometry to six equivalent Ta(1) and four equivalent As(1) atoms. As(1) is bonded in a 9-coordinate geometry to five equivalent Ta(1) and four equivalent Fe(1) atoms. is represented by the CIF card [CIF]
data_TaFeAs
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.726
_cell_length_b   6.263
_cell_length_c   7.043
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   164.355
_cell_formula_units_Z   4
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
  Ta  Ta0  1  0.750  0.480  0.179  1.0
  Ta  Ta1  1  0.750  0.980  0.321  1.0
  Ta  Ta2  1  0.250  0.520  0.821  1.0
  Ta  Ta3  1  0.250  0.020  0.679  1.0
  Fe  Fe4  1  0.750  0.359  0.564  1.0
  Fe  Fe5  1  0.750  0.859  0.936  1.0
  Fe  Fe6  1  0.250  0.641  0.436  1.0
  Fe  Fe7  1  0.250  0.141  0.064  1.0
  As  As8  1  0.750  0.226  0.881  1.0
  As  As9  1  0.750  0.726  0.619  1.0
  As  As10  1  0.250  0.774  0.119  1.0
  As  As11  1  0.250  0.274  0.381  1.0
[/CIF]
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The material described by TaFeAs crystallizes in the orthorhombic Pnma space group. Ta(1) is bonded in a 11-coordinate geometry to six equivalent Fe(1) and five equivalent As(1) atoms. Fe(1) is bonded in a 4-coordinate geometry to six equivalent Ta(1) and four equivalent As(1) atoms. As(1) is bonded in a 9-coordinate geometry to five equivalent Ta(1) and four equivalent Fe(1) atoms. is represented by the CIF card [CIF]
data_TaFeAs
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.726
_cell_length_b   6.263
_cell_length_c   7.043
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   164.355
_cell_formula_units_Z   4
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
  Ta  Ta0  1  0.750  0.480  0.179  1.0
  Ta  Ta1  1  0.750  0.980  0.321  1.0
  Ta  Ta2  1  0.250  0.520  0.821  1.0
  Ta  Ta3  1  0.250  0.020  0.679  1.0
  Fe  Fe4  1  0.750  0.359  0.564  1.0
  Fe  Fe5  1  0.750  0.859  0.936  1.0
  Fe  Fe6  1  0.250  0.641  0.436  1.0
  Fe  Fe7  1  0.250  0.141  0.064  1.0
  As  As8  1  0.750  0.226  0.881  1.0
  As  As9  1  0.750  0.726  0.619  1.0
  As  As10  1  0.250  0.774  0.119  1.0
  As  As11  1  0.250  0.274  0.381  1.0
[/CIF]
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