data_MgZr2Os
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.52
_cell_length_b   5.52
_cell_length_c   5.52
_cell_angle_alpha   142.49
_cell_angle_beta   126.68
_cell_angle_gamma   67.01
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgZr2Os
_chemical_formula_sum   'Mg1 Zr2 Os1'
_cell_volume   81.01
_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
  Mg  Mg0  1  0.0  0.0  0.0  1.0
  Zr  Zr2  1  0.78  0.0  0.65  1.0
  Zr  Zr3  1  0.0  0.48  0.95  1.0
  Os  Os1  1  0.0  0.0  0.6  1.0

data_MgZr2Os
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.55
_cell_length_b   4.96
_cell_length_c   5.52
_cell_angle_alpha   116.66
_cell_angle_beta   108.76
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgZr2Os
_chemical_formula_sum   'Mg1 Zr2 Os1'
_cell_volume   81.01
_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
  Mg  Mg0  1  0.0  0.0  0.0  1.0
  Zr  Zr1  1  0.05  0.53  0.53  1.0
  Zr  Zr2  1  0.12  0.35  0.12  1.0
  Os  Os3  1  0.4  0.4  0.4  1.0

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