data_TeOsSe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.01
_cell_length_b   3.01
_cell_length_c   9.59
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TeOsSe2
_chemical_formula_sum   'Te1 Os1 Se2'
_cell_volume   86.91
_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  0.0  0.0  0.32  1.0
  Os  Os0  1  0.51  0.51  0.45  1.0
  Se  Se1  1  0.0  0.0  0.88  1.0
  Se  Se2  1  0.51  0.51  0.31  1.0

data_TeOsSe2
_symmetry_space_group_name_H-M   P4mm
_cell_length_a   3.01
_cell_length_b   3.01
_cell_length_c   9.59
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   99
_chemical_formula_structural   TeOsSe2
_chemical_formula_sum   'Te1 Os1 Se2'
_cell_volume   86.91
_cell_formula_units_Z   1
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-y, x, z'
  3  '-x, -y, z'
  4  'y, -x, z'
  5  '-x, y, z'
  6  'y, x, z'
  7  'x, -y, z'
  8  '-y, -x, 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  0.0  0.0  0.32  1.0
  Os  Os1  1  0.5  0.5  0.45  1.0
  Se  Se2  1  0.0  0.0  0.88  1.0
  Se  Se3  1  0.5  0.5  0.31  1.0

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