data_TaNi2Os
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.67
_cell_length_b   4.67
_cell_length_c   4.67
_cell_angle_alpha   133.5
_cell_angle_beta   132.1
_cell_angle_gamma   68.98
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TaNi2Os
_chemical_formula_sum   'Ta1 Ni2 Os1'
_cell_volume   53.71
_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  0.0  1.0
  Ni  Ni0  1  0.0  0.89  0.93  1.0
  Ni  Ni1  1  0.84  0.0  0.92  1.0
  Os  Os2  1  0.0  0.0  0.85  1.0

data_TaNi2Os
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.68
_cell_length_b   3.79
_cell_length_c   4.67
_cell_angle_alpha   113.95
_cell_angle_beta   113.25
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TaNi2Os
_chemical_formula_sum   'Ta1 Ni2 Os1'
_cell_volume   53.71
_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  0.0  0.0  1.0
  Ni  Ni1  1  0.0  0.92  0.08  1.0
  Ni  Ni2  1  0.11  0.03  0.03  1.0
  Os  Os3  1  0.0  0.85  0.85  1.0

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