data_Zr3Os
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.17
_cell_length_b   4.56
_cell_length_c   5.75
_cell_angle_alpha   90.0
_cell_angle_beta   105.24
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr3Os
_chemical_formula_sum   'Zr3 Os1'
_cell_volume   80.38
_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  Zr1  1  0.82  0.28  0.5  1.0
  Zr  Zr2  1  0.0  0.0  0.0  1.0
  Zr  Zr3  1  0.84  0.28  0.05  1.0
  Os  Os0  1  0.83  0.0  0.78  1.0

data_Zr3Os
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.17
_cell_length_b   4.56
_cell_length_c   5.75
_cell_angle_alpha   90.0
_cell_angle_beta   105.24
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr3Os
_chemical_formula_sum   'Zr3 Os1'
_cell_volume   80.38
_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
  Zr  Zr1  1  0.82  0.28  0.5  1.0
  Zr  Zr2  1  0.84  0.28  0.05  1.0
  Os  Os3  1  0.83  0.0  0.78  1.0

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