data_MgOs2Se
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.73
_cell_length_b   4.73
_cell_length_c   4.73
_cell_angle_alpha   128.63
_cell_angle_beta   128.63
_cell_angle_gamma   75.6
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgOs2Se
_chemical_formula_sum   'Mg1 Os2 Se1'
_cell_volume   62.77
_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
  Os  Os1  1  0.05  0.0  0.87  1.0
  Os  Os2  1  0.0  0.0  0.74  1.0
  Se  Se3  1  0.0  0.05  0.87  1.0

data_MgOs2Se
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.1
_cell_length_b   4.1
_cell_length_c   4.73
_cell_angle_alpha   115.68
_cell_angle_beta   115.68
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgOs2Se
_chemical_formula_sum   'Mg1 Os2 Se1'
_cell_volume   62.77
_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
  Os  Os1  1  0.13  0.0  0.18  1.0
  Os  Os2  1  0.26  0.0  0.26  1.0
  Se  Se3  1  0.18  0.05  0.18  1.0

Mg Os Os Se
Mg Os Os Se 0 3 o o - 0 1 o o - 1 3 o o o 1 2 o o o 2 3 o o o 