data_ZrTaOs2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.62
_cell_length_b   4.62
_cell_length_c   5.36
_cell_angle_alpha   101.29
_cell_angle_beta   101.29
_cell_angle_gamma   38.81
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrTaOs2
_chemical_formula_sum   'Zr1 Ta1 Os2'
_cell_volume   70.15
_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
  Ta  Ta2  1  0.8  0.0  0.62  1.0
  Os  Os0  1  0.32  0.0  0.83  1.0
  Os  Os1  1  0.28  0.0  0.42  1.0

data_ZrTaOs2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.07
_cell_length_b   4.62
_cell_length_c   5.36
_cell_angle_alpha   101.29
_cell_angle_beta   90.0
_cell_angle_gamma   109.4
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrTaOs2
_chemical_formula_sum   'Zr1 Ta1 Os2'
_cell_volume   70.15
_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
  Ta  Ta1  1  0.0  0.2  0.38  1.0
  Os  Os2  1  0.0  0.68  0.17  1.0
  Os  Os3  1  0.0  0.72  0.58  1.0

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