data_Mg2TiOs
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.42
_cell_length_b   5.42
_cell_length_c   5.42
_cell_angle_alpha   144.4
_cell_angle_beta   133.15
_cell_angle_gamma   60.2
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg2TiOs
_chemical_formula_sum   'Mg2 Ti1 Os1'
_cell_volume   66.94
_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  0.66  0.0  0.48  1.0
  Mg  Mg1  1  0.0  0.15  0.21  1.0
  Ti  Ti3  1  0.0  0.0  0.0  1.0
  Os  Os2  1  0.0  0.0  0.69  1.0

data_Mg2TiOs
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.31
_cell_length_b   4.31
_cell_length_c   5.42
_cell_angle_alpha   113.43
_cell_angle_beta   107.8
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg2TiOs
_chemical_formula_sum   'Mg2 Ti1 Os1'
_cell_volume   66.94
_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  0.18  0.52  0.18  1.0
  Mg  Mg1  1  0.79  0.95  0.95  1.0
  Ti  Ti2  1  0.0  0.0  0.0  1.0
  Os  Os3  1  0.31  0.31  0.31  1.0

Mg Mg Ti Os