data_[Zr4Fe2As2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Zr  1.3300  1.5500  0.8600
  Fe  1.8300  1.4000  0.8525
  As  2.1800  1.1500  0.6600
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [5.3970]
_cell_length_b [3.7424]
_cell_length_c [7.5755]
_cell_angle_alpha [90.0000]
_cell_angle_beta [109.8512]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [Zr2FeAs]
_chemical_formula_sum '[Zr4 Fe2 As2]'
_cell_volume [143.9153]
_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
[
  Zr  Zr0  2  0.2418  0.2500  0.4454  1.0
  Zr  Zr1  2  0.3126  0.7500  0.0928  1.0
  Fe  Fe2  2  0.3739  0.7500  0.7151  1.0
  As  As3  2  0.1290  0.2500  0.7897  1.0
]