The material described by ZrFeAs crystallizes in the orthorhombic Pnma space group. Zr(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 Zr(1) and four equivalent As(1) atoms. As(1) is bonded in a 9-coordinate geometry to five equivalent Zr(1) and four equivalent Fe(1) atoms. is represented by the CIF card [CIF]
data_ZrFeAs
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.911
_cell_length_b   6.521
_cell_length_c   7.345
_cell_angle_alpha   90.004
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   187.324
_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
  Zr  Zr0  1  0.250  0.486  0.190  1.0
  Zr  Zr1  1  0.750  0.514  0.810  1.0
  Zr  Zr2  1  0.750  0.014  0.690  1.0
  Zr  Zr3  1  0.250  0.986  0.310  1.0
  Fe  Fe4  1  0.250  0.851  0.933  1.0
  Fe  Fe5  1  0.750  0.149  0.067  1.0
  Fe  Fe6  1  0.750  0.649  0.433  1.0
  Fe  Fe7  1  0.250  0.351  0.567  1.0
  As  As8  1  0.250  0.725  0.611  1.0
  As  As9  1  0.750  0.275  0.389  1.0
  As  As10  1  0.750  0.775  0.111  1.0
  As  As11  1  0.250  0.225  0.889  1.0
[/CIF]
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The material described by ZrFeAs crystallizes in the orthorhombic Pnma space group. Zr(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 Zr(1) and four equivalent As(1) atoms. As(1) is bonded in a 9-coordinate geometry to five equivalent Zr(1) and four equivalent Fe(1) atoms. is represented by the CIF card [CIF]
data_ZrFeAs
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.911
_cell_length_b   6.521
_cell_length_c   7.345
_cell_angle_alpha   90.004
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   187.324
_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
  Zr  Zr0  1  0.250  0.486  0.190  1.0
  Zr  Zr1  1  0.750  0.514  0.810  1.0
  Zr  Zr2  1  0.750  0.014  0.690  1.0
  Zr  Zr3  1  0.250  0.986  0.310  1.0
  Fe  Fe4  1  0.250  0.851  0.933  1.0
  Fe  Fe5  1  0.750  0.149  0.067  1.0
  Fe  Fe6  1  0.750  0.649  0.433  1.0
  Fe  Fe7  1  0.250  0.351  0.567  1.0
  As  As8  1  0.250  0.725  0.611  1.0
  As  As9  1  0.750  0.275  0.389  1.0
  As  As10  1  0.750  0.775  0.111  1.0
  As  As11  1  0.250  0.225  0.889  1.0
[/CIF]
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