data_TaAsOs2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.31
_cell_length_b   5.31
_cell_length_c   5.31
_cell_angle_alpha   147.65
_cell_angle_beta   129.89
_cell_angle_gamma   60.92
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TaAsOs2
_chemical_formula_sum   'Ta1 As1 Os2'
_cell_volume   60.98
_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  0.58  1.0
  As  As0  1  0.0  0.0  0.0  1.0
  Os  Os1  1  0.0  0.25  0.55  1.0
  Os  Os2  1  0.48  0.0  0.03  1.0

data_TaAsOs2
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.96
_cell_length_b   4.5
_cell_length_c   5.31
_cell_angle_alpha   115.06
_cell_angle_beta   106.18
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TaAsOs2
_chemical_formula_sum   'Ta1 As1 Os2'
_cell_volume   60.98
_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  0.58  0.58  1.0
  As  As1  1  0.0  0.0  0.0  1.0
  Os  Os2  1  0.0  0.03  0.55  1.0
  Os  Os3  1  0.75  0.3  0.3  1.0

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