data_Zr5As
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.52
_cell_length_b   5.52
_cell_length_c   7.66
_cell_angle_alpha   100.99
_cell_angle_beta   100.99
_cell_angle_gamma   36.03
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr5As
_chemical_formula_sum   'Zr5 As1'
_cell_volume   134.33
_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  Zr1  1  0.92  0.0  0.68  1.0
  Zr  Zr2  1  0.6  0.0  0.18  1.0
  Zr  Zr3  1  0.77  0.0  0.82  1.0
  Zr  Zr4  1  0.44  0.0  0.02  1.0
  Zr  Zr5  1  0.35  0.0  0.2  1.0
  As  As0  1  0.32  0.0  0.36  1.0

data_Zr5As
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.41
_cell_length_b   5.52
_cell_length_c   7.66
_cell_angle_alpha   100.99
_cell_angle_beta   90.0
_cell_angle_gamma   108.01
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr5As
_chemical_formula_sum   'Zr5 As1'
_cell_volume   134.33
_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  0.32  1.0
  Zr  Zr1  1  0.0  0.23  0.18  1.0
  Zr  Zr2  1  0.0  0.4  0.82  1.0
  Zr  Zr3  1  0.0  0.56  0.98  1.0
  Zr  Zr4  1  0.0  0.65  0.8  1.0
  As  As5  1  0.0  0.68  0.64  1.0

Zr Zr Zr Zr Zr As
Zr Zr Zr Zr Zr As 0 2 o o o 1 3 o o o 1 4 o o o 3 4 o o o 4 5 o o o 