data_ZrTa2Os
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.51
_cell_length_b   5.51
_cell_length_c   5.51
_cell_angle_alpha   138.37
_cell_angle_beta   138.37
_cell_angle_gamma   60.34
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrTa2Os
_chemical_formula_sum   'Zr1 Ta2 Os1'
_cell_volume   73.09
_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  0.0  0.0  0.0  1.0
  Ta  Ta1  1  0.0  0.96  0.38  1.0
  Ta  Ta2  1  0.96  0.0  0.38  1.0
  Os  Os0  1  0.0  0.0  0.76  1.0

data_ZrTa2Os
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.54
_cell_length_b   5.54
_cell_length_c   5.51
_cell_angle_alpha   90.0
_cell_angle_beta   120.17
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   ZrTa2Os
_chemical_formula_sum   'Zr2 Ta4 Os2'
_cell_volume   146.18
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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  2  0.0  0.0  0.0  1.0
  Ta  Ta1  4  0.02  0.02  0.42  1.0
  Os  Os2  2  0.0  0.0  0.76  1.0

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