data_TiAs2Pt
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.58
_cell_length_b   4.58
_cell_length_c   5.33
_cell_angle_alpha   111.24
_cell_angle_beta   111.24
_cell_angle_gamma   42.35
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiAs2Pt
_chemical_formula_sum   'Ti1 As2 Pt1'
_cell_volume   69.5
_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
  Ti  Ti3  1  0.0  0.0  0.0  1.0
  As  As0  1  0.14  0.0  0.07  1.0
  As  As1  1  0.34  0.0  0.84  1.0
  Pt  Pt2  1  0.24  0.0  0.46  1.0

data_TiAs2Pt
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.31
_cell_length_b   4.58
_cell_length_c   5.33
_cell_angle_alpha   111.24
_cell_angle_beta   90.0
_cell_angle_gamma   111.17
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiAs2Pt
_chemical_formula_sum   'Ti1 As2 Pt1'
_cell_volume   69.5
_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
  Ti  Ti0  1  0.0  0.0  0.0  1.0
  As  As1  1  0.0  0.66  0.16  1.0
  As  As2  1  0.0  0.86  0.93  1.0
  Pt  Pt3  1  0.0  0.76  0.54  1.0

Ti As As Pt
Ti As As Pt 0 1 o o o 0 2 o o - 0 3 o o o 1 2 o o - 1 3 o o o 2 3 o o o 