data_ZrTiAs2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.08
_cell_length_b   5.08
_cell_length_c   4.5
_cell_angle_alpha   91.19
_cell_angle_beta   91.19
_cell_angle_gamma   39.61
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrTiAs2
_chemical_formula_sum   'Zr1 Ti1 As2'
_cell_volume   74.09
_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  0.35  0.0  0.91  1.0
  Ti  Ti2  1  0.69  0.0  0.72  1.0
  As  As0  1  0.25  0.0  0.95  1.0
  As  As1  1  0.37  0.0  0.67  1.0

data_ZrTiAs2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.44
_cell_length_b   4.5
_cell_length_c   5.08
_cell_angle_alpha   91.19
_cell_angle_beta   109.81
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrTiAs2
_chemical_formula_sum   'Zr1 Ti1 As2'
_cell_volume   74.09
_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  0.91  0.35  1.0
  Ti  Ti1  1  0.0  0.72  0.69  1.0
  As  As2  1  0.0  0.67  0.37  1.0
  As  As3  1  0.0  0.95  0.25  1.0

Zr Ti As As
Zr Ti As As 0 2 o o o 0 1 o o o 0 3 o o o 1 3 o o o 