data_Mg2MnOs
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.75
_cell_length_b   2.75
_cell_length_c   9.14
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   112.16
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg2MnOs
_chemical_formula_sum   'Mg2 Mn1 Os1'
_cell_volume   64.1
_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  0.54  0.0  0.8  1.0
  Mg  Mg1  1  0.54  0.0  0.34  1.0
  Mn  Mn2  1  0.0  0.0  0.0  1.0
  Os  Os3  1  0.0  0.0  0.57  1.0

data_Mg2MnOs
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.75
_cell_length_b   2.75
_cell_length_c   9.14
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   112.16
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg2MnOs
_chemical_formula_sum   'Mg2 Mn1 Os1'
_cell_volume   64.1
_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  0.54  0.0  0.34  1.0
  Mg  Mg1  1  0.54  0.0  0.8  1.0
  Mn  Mn2  1  0.0  0.0  0.0  1.0
  Os  Os3  1  0.0  0.0  0.57  1.0

Mg Mg Mn Os
Mg Mg Mn Os 0 3 o o o 0 3 + o o 0 0 o + o 0 0 + o o 0 2 o o + 0 2 + o + 1 1 + + o 1 1 o + o 1 1 + o o 1 3 o o o 1 3 + o o 2 2 o + o 2 2 + o o 3 3 + + o 3 3 o + o 3 3 + o o 