data_TeMoOs2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.41
_cell_length_b   5.41
_cell_length_c   5.41
_cell_angle_alpha   147.21
_cell_angle_beta   130.18
_cell_angle_gamma   60.93
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TeMoOs2
_chemical_formula_sum   'Te1 Mo1 Os2'
_cell_volume   65.08
_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  0.67  1.0
  Mo  Mo0  1  0.0  0.0  0.0  1.0
  Os  Os1  1  0.0  0.28  0.15  1.0
  Os  Os2  1  0.53  0.0  0.51  1.0

data_TeMoOs2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.06
_cell_length_b   4.56
_cell_length_c   5.41
_cell_angle_alpha   114.91
_cell_angle_beta   106.4
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TeMoOs2
_chemical_formula_sum   'Te1 Mo1 Os2'
_cell_volume   65.08
_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  Te0  1  0.0  0.67  0.67  1.0
  Mo  Mo1  1  0.0  0.0  0.0  1.0
  Os  Os2  1  0.0  0.51  0.98  1.0
  Os  Os3  1  0.72  0.87  0.87  1.0

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