data_Te2POs
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.09
_cell_length_b   7.09
_cell_length_c   7.09
_cell_angle_alpha   31.3
_cell_angle_beta   31.3
_cell_angle_gamma   31.3
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Te2POs
_chemical_formula_sum   'Te2 P1 Os1'
_cell_volume   85.54
_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  Te2  1  0.0  0.0  0.92  1.0
  Te  Te3  1  0.0  0.0  0.3  1.0
  P  P1  1  0.0  0.0  0.0  1.0
  Os  Os0  1  0.0  0.0  0.11  1.0

data_Te2POs
_symmetry_space_group_name_H-M   Cm
_cell_length_a   6.63
_cell_length_b   3.83
_cell_length_c   7.09
_cell_angle_alpha   90.0
_cell_angle_beta   108.15
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Te2POs
_chemical_formula_sum   'Te4 P2 Os2'
_cell_volume   171.09
_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  0.08  1.0
  Te  Te1  2  0.0  0.0  0.7  1.0
  P  P2  2  0.0  0.0  0.0  1.0
  Os  Os3  2  0.0  0.0  0.89  1.0

Te Te P Os
Te Te P Os 0 2 o o + 1 3 o o o 2 3 o o o 