data_Zr2FeAs
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.24
_cell_length_b   3.24
_cell_length_c   6.99
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   101.3
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr2FeAs
_chemical_formula_sum   'Zr2 Fe1 As1'
_cell_volume   72.13
_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  Zr2  1  0.06  0.0  0.61  1.0
  Zr  Zr3  1  0.06  0.0  0.38  1.0
  Fe  Fe1  1  0.0  0.0  0.0  1.0
  As  As0  1  0.0  0.0  0.5  1.0

data_Zr2FeAs
_symmetry_space_group_name_H-M   Pm
_cell_length_a   3.24
_cell_length_b   6.99
_cell_length_c   3.24
_cell_angle_alpha   90.0
_cell_angle_beta   101.3
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   6
_chemical_formula_structural   Zr2FeAs
_chemical_formula_sum   'Zr2 Fe1 As1'
_cell_volume   72.13
_cell_formula_units_Z   1
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '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  0.06  0.39  0.0  1.0
  Fe  Fe1  1  0.0  0.0  0.0  1.0
  As  As2  1  0.0  0.5  0.0  1.0

Zr Zr Fe As
Zr Zr Fe As 0 3 o o o 0 2 o o + 1 3 o o o 1 2 o o o 2 2 o + o 2 2 + o o 2 3 o o o 