data_MgOs2Se
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.84
_cell_length_b   2.84
_cell_length_c   9.29
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   118.2
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgOs2Se
_chemical_formula_sum   'Mg1 Os2 Se1'
_cell_volume   66.24
_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  0.18  1.0
  Os  Os1  1  0.46  0.0  0.19  1.0
  Os  Os2  1  0.0  0.0  0.07  1.0
  Se  Se3  1  0.46  0.0  0.78  1.0

data_MgOs2Se
_symmetry_space_group_name_H-M   Cm
_cell_length_a   2.84
_cell_length_b   5.02
_cell_length_c   9.29
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   MgOs2Se
_chemical_formula_sum   'Mg2 Os4 Se2'
_cell_volume   132.55
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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  2  0.0  0.0  0.18  1.0
  Os  Os1  2  0.0  0.0  0.07  1.0
  Os  Os2  2  0.46  0.0  0.19  1.0
  Se  Se3  2  0.46  0.0  0.78  1.0

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