data_ZrMo2Os
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.85
_cell_length_b   4.47
_cell_length_c   5.32
_cell_angle_alpha   90.0
_cell_angle_beta   100.31
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrMo2Os
_chemical_formula_sum   'Zr1 Mo2 Os1'
_cell_volume   66.79
_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  0.99  0.0  0.9  1.0
  Mo  Mo0  1  0.8  0.24  0.08  1.0
  Mo  Mo1  1  0.95  0.0  0.28  1.0
  Os  Os2  1  0.96  0.24  0.6  1.0

data_ZrMo2Os
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.85
_cell_length_b   4.47
_cell_length_c   5.32
_cell_angle_alpha   90.0
_cell_angle_beta   100.31
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrMo2Os
_chemical_formula_sum   'Zr1 Mo2 Os1'
_cell_volume   66.79
_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  0.99  0.0  0.9  1.0
  Mo  Mo1  1  0.8  0.24  0.08  1.0
  Mo  Mo2  1  0.95  0.0  0.28  1.0
  Os  Os3  1  0.96  0.24  0.6  1.0

Zr Mo Mo Os
Zr Mo Mo Os 0 1 o o + 0 3 o o o 1 2 o o o 2 3 o o o 