data_ZrTi2Os
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.48
_cell_length_b   5.48
_cell_length_c   5.48
_cell_angle_alpha   146.3
_cell_angle_beta   129.38
_cell_angle_gamma   62.2
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrTi2Os
_chemical_formula_sum   'Zr1 Ti2 Os1'
_cell_volume   69.73
_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  0.0  1.0
  Ti  Ti1  1  0.59  0.0  0.56  1.0
  Ti  Ti2  1  0.0  0.34  0.13  1.0
  Os  Os0  1  0.0  0.0  0.69  1.0

data_ZrTi2Os
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.18
_cell_length_b   4.68
_cell_length_c   5.48
_cell_angle_alpha   115.31
_cell_angle_beta   106.85
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrTi2Os
_chemical_formula_sum   'Zr1 Ti2 Os1'
_cell_volume   69.73
_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  0.0  0.0  1.0
  Ti  Ti1  1  0.02  0.44  0.02  1.0
  Ti  Ti2  1  0.87  0.22  0.22  1.0
  Os  Os3  1  0.31  0.31  0.31  1.0

Zr Ti Ti Os
Zr Ti Ti Os 0 2 o o o 0 1 - o - 1 3 + o o 1 2 + o + 2 3 o o - 