data_ZrTi2As
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.23
_cell_length_b   4.23
_cell_length_c   4.04
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   95.68
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrTi2As
_chemical_formula_sum   'Zr1 Ti2 As1'
_cell_volume   71.99
_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  0.84  0.0  0.0  1.0
  Ti  Ti1  1  0.42  0.57  0.02  1.0
  Ti  Ti2  1  0.42  0.43  0.02  1.0
  As  As0  1  0.0  0.0  0.0  1.0

data_ZrTi2As
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.04
_cell_length_b   4.23
_cell_length_c   4.23
_cell_angle_alpha   95.68
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrTi2As
_chemical_formula_sum   'Zr1 Ti2 As1'
_cell_volume   71.99
_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  0.84  0.0  1.0
  Ti  Ti1  1  0.02  0.42  0.43  1.0
  Ti  Ti2  1  0.02  0.42  0.57  1.0
  As  As3  1  0.0  0.0  0.0  1.0

Zr Ti Ti As