data_Zr2As
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.42
_cell_length_b   5.42
_cell_length_c   5.42
_cell_angle_alpha   105.43
_cell_angle_beta   105.43
_cell_angle_gamma   117.9
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr2As
_chemical_formula_sum   'Zr4 As2'
_cell_volume   120.6
_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  Zr2  1  0.04  0.24  0.0  1.0
  Zr  Zr3  1  0.24  0.04  0.8  1.0
  Zr  Zr4  1  0.33  0.04  0.0  1.0
  Zr  Zr5  1  0.96  0.24  0.8  1.0
  As  As0  1  0.0  0.0  0.19  1.0
  As  As1  1  0.0  0.0  0.4  1.0

data_Zr2As
_symmetry_space_group_name_H-M   P1
_cell_length_a   5.42
_cell_length_b   5.42
_cell_length_c   5.42
_cell_angle_alpha   105.43
_cell_angle_beta   105.43
_cell_angle_gamma   117.9
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr2As
_chemical_formula_sum   'Zr4 As2'
_cell_volume   120.6
_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  1  0.04  0.24  0.0  1.0
  Zr  Zr1  1  0.24  0.04  0.8  1.0
  Zr  Zr2  1  0.33  0.04  0.0  1.0
  Zr  Zr3  1  0.96  0.24  0.8  1.0
  As  As4  1  0.0  0.0  0.19  1.0
  As  As5  1  0.0  0.0  0.4  1.0

Zr Zr Zr Zr As As