data_Zr2NiAs
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.47
_cell_length_b   3.48
_cell_length_c   5.89
_cell_angle_alpha   90.0
_cell_angle_beta   92.34
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr2NiAs
_chemical_formula_sum   'Zr2 Ni1 As1'
_cell_volume   71.29
_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  0.66  0.74  0.45  1.0
  Zr  Zr3  1  0.57  0.74  0.44  1.0
  Ni  Ni1  1  0.0  0.0  0.0  1.0
  As  As0  1  0.88  0.0  0.94  1.0

data_Zr2NiAs
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.47
_cell_length_b   3.48
_cell_length_c   5.89
_cell_angle_alpha   90.0
_cell_angle_beta   92.34
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr2NiAs
_chemical_formula_sum   'Zr2 Ni1 As1'
_cell_volume   71.29
_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  0.57  0.74  0.44  1.0
  Zr  Zr1  1  0.66  0.74  0.45  1.0
  Ni  Ni2  1  0.0  0.0  0.0  1.0
  As  As3  1  0.88  0.0  0.94  1.0

Zr Zr Ni As
Zr Zr Ni As 0 1 o o o 2 3 - o - 