data_ZrAs3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.32
_cell_length_b   5.32
_cell_length_c   5.32
_cell_angle_alpha   140.24
_cell_angle_beta   127.86
_cell_angle_gamma   67.51
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrAs3
_chemical_formula_sum   'Zr1 As3'
_cell_volume   74.97
_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  0.0  0.0  0.43  1.0
  As  As0  1  0.81  0.0  0.98  1.0
  As  As1  1  0.0  0.34  0.44  1.0
  As  As2  1  0.0  0.0  0.0  1.0

data_ZrAs3
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.62
_cell_length_b   4.68
_cell_length_c   5.32
_cell_angle_alpha   116.07
_cell_angle_beta   109.88
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrAs3
_chemical_formula_sum   'Zr1 As3'
_cell_volume   74.97
_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  0.43  0.43  1.0
  As  As1  1  0.0  0.0  0.0  1.0
  As  As2  1  0.0  0.98  0.17  1.0
  As  As3  1  0.66  0.1  0.1  1.0

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