data_ZrAs5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.6
_cell_length_b   5.6
_cell_length_c   7.43
_cell_angle_alpha   114.72
_cell_angle_beta   114.72
_cell_angle_gamma   37.15
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrAs5
_chemical_formula_sum   'Zr1 As5'
_cell_volume   126.39
_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  Zr5  1  0.87  0.0  0.37  1.0
  As  As0  1  0.38  0.0  0.05  1.0
  As  As1  1  0.14  0.0  0.91  1.0
  As  As2  1  0.55  0.0  0.49  1.0
  As  As3  1  0.59  0.0  0.77  1.0
  As  As4  1  0.18  0.0  0.31  1.0

data_ZrAs5
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.57
_cell_length_b   5.6
_cell_length_c   7.2
_cell_angle_alpha   69.73
_cell_angle_beta   75.65
_cell_angle_gamma   71.43
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrAs5
_chemical_formula_sum   'Zr1 As5'
_cell_volume   126.39
_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  0.5  0.37  1.0
  As  As1  1  0.0  0.06  0.49  1.0
  As  As2  1  0.0  0.23  0.91  1.0
  As  As3  1  0.0  0.33  0.05  1.0
  As  As4  1  0.0  0.82  0.77  1.0
  As  As5  1  0.0  0.87  0.31  1.0

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