data_TeIr2Os
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.87
_cell_length_b   2.87
_cell_length_c   9.62
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.94
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TeIr2Os
_chemical_formula_sum   'Te1 Ir2 Os1'
_cell_volume   68.12
_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  0.4  1.0
  Ir  Ir0  1  0.42  0.0  0.5  1.0
  Ir  Ir1  1  0.0  0.0  0.18  1.0
  Os  Os2  1  0.42  0.0  0.97  1.0

data_TeIr2Os
_symmetry_space_group_name_H-M   Cm
_cell_length_a   2.87
_cell_length_b   4.93
_cell_length_c   9.62
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   TeIr2Os
_chemical_formula_sum   'Te2 Ir4 Os2'
_cell_volume   136.26
_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
  Te  Te0  2  0.0  0.0  0.6  1.0
  Ir  Ir1  2  0.0  0.0  0.82  1.0
  Os  Os2  2  0.08  0.5  0.03  1.0
  Ir  Ir3  2  0.08  0.5  0.5  1.0

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