data_Zr2NiOs
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.45
_cell_length_b   4.45
_cell_length_c   5.49
_cell_angle_alpha   104.31
_cell_angle_beta   104.31
_cell_angle_gamma   44.5
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr2NiOs
_chemical_formula_sum   'Zr2 Ni1 Os1'
_cell_volume   73.57
_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  Zr2  1  0.01  0.0  1.0  1.0
  Zr  Zr3  1  0.77  0.0  0.3  1.0
  Ni  Ni0  1  0.0  0.0  0.0  1.0
  Os  Os1  1  0.39  0.0  0.65  1.0

data_Zr2NiOs
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.37
_cell_length_b   4.45
_cell_length_c   5.49
_cell_angle_alpha   104.31
_cell_angle_beta   90.0
_cell_angle_gamma   112.25
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr2NiOs
_chemical_formula_sum   'Zr2 Ni1 Os1'
_cell_volume   73.57
_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  0.23  0.7  1.0
  Zr  Zr1  1  0.0  0.99  0.0  1.0
  Ni  Ni2  1  0.0  0.0  0.0  1.0
  Os  Os3  1  0.0  0.61  0.35  1.0

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