data_TeOs2Se
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.93
_cell_length_b   4.0
_cell_length_c   6.82
_cell_angle_alpha   90.0
_cell_angle_beta   90.97
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TeOs2Se
_chemical_formula_sum   'Te1 Os2 Se1'
_cell_volume   79.96
_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
  Te  Te3  1  0.22  0.0  0.49  1.0
  Os  Os0  1  0.41  0.0  0.45  1.0
  Os  Os1  1  0.91  0.0  0.37  1.0
  Se  Se2  1  0.68  0.0  0.91  1.0

data_TeOs2Se
_symmetry_space_group_name_H-M   Pm
_cell_length_a   2.93
_cell_length_b   4.0
_cell_length_c   6.82
_cell_angle_alpha   90.0
_cell_angle_beta   90.97
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   6
_chemical_formula_structural   TeOs2Se
_chemical_formula_sum   'Te1 Os2 Se1'
_cell_volume   79.96
_cell_formula_units_Z   1
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '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
  Te  Te0  1  0.22  0.0  0.49  1.0
  Os  Os1  1  0.41  0.0  0.45  1.0
  Os  Os2  1  0.91  0.0  0.37  1.0
  Se  Se3  1  0.68  0.0  0.91  1.0

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