data_ZrFe2As
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.71
_cell_length_b   4.71
_cell_length_c   4.34
_cell_angle_alpha   105.87
_cell_angle_beta   105.87
_cell_angle_gamma   41.81
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrFe2As
_chemical_formula_sum   'Zr1 Fe2 As1'
_cell_volume   61.31
_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
  Zr  Zr3  1  0.76  0.0  0.08  1.0
  Fe  Fe1  1  0.31  0.0  0.26  1.0
  Fe  Fe2  1  0.22  0.0  0.89  1.0
  As  As0  1  0.0  0.0  0.0  1.0

data_ZrFe2As
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.36
_cell_length_b   4.34
_cell_length_c   4.71
_cell_angle_alpha   105.87
_cell_angle_beta   110.9
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrFe2As
_chemical_formula_sum   'Zr1 Fe2 As1'
_cell_volume   61.31
_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
  Zr  Zr0  1  0.0  0.08  0.76  1.0
  Fe  Fe1  1  0.0  0.26  0.31  1.0
  Fe  Fe2  1  0.0  0.89  0.22  1.0
  As  As3  1  0.0  0.0  0.0  1.0

Zr Fe Fe As