data_TaOs3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.27
_cell_length_b   5.27
_cell_length_c   5.27
_cell_angle_alpha   149.18
_cell_angle_beta   64.02
_cell_angle_gamma   125.4
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TaOs3
_chemical_formula_sum   'Ta1 Os3'
_cell_volume   60.55
_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
  Ta  Ta3  1  0.0  0.0  0.59  1.0
  Os  Os0  1  0.0  0.74  0.01  1.0
  Os  Os1  1  0.0  0.47  0.61  1.0
  Os  Os2  1  0.0  0.2  0.01  1.0

data_TaOs3
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.8
_cell_length_b   4.84
_cell_length_c   5.27
_cell_angle_alpha   117.3
_cell_angle_beta   105.41
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TaOs3
_chemical_formula_sum   'Ta1 Os3'
_cell_volume   60.55
_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
  Ta  Ta0  1  0.0  0.41  0.41  1.0
  Os  Os1  1  0.2  0.19  0.19  1.0
  Os  Os2  1  0.47  0.86  0.86  1.0
  Os  Os3  1  0.74  0.73  0.73  1.0

Ta Os Os Os
Ta Os Os Os 0 3 o o + 1 2 o o - 