data_BaNi2Os
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.72
_cell_length_b   4.72
_cell_length_c   4.72
_cell_angle_alpha   123.19
_cell_angle_beta   123.19
_cell_angle_gamma   84.56
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaNi2Os
_chemical_formula_sum   'Ba1 Ni2 Os1'
_cell_volume   70.42
_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
  Ba  Ba0  1  0.0  0.0  0.0  1.0
  Ni  Ni1  1  0.25  0.0  0.75  1.0
  Ni  Ni2  1  0.0  0.25  0.75  1.0
  Os  Os3  1  0.0  0.0  0.49  1.0

data_BaNi2Os
_symmetry_space_group_name_H-M   Cm
_cell_length_a   6.35
_cell_length_b   6.35
_cell_length_c   4.72
_cell_angle_alpha   90.0
_cell_angle_beta   132.28
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   BaNi2Os
_chemical_formula_sum   'Ba2 Ni4 Os2'
_cell_volume   140.85
_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
  Ba  Ba0  2  0.0  0.0  0.0  1.0
  Ni  Ni1  4  0.38  0.38  0.5  1.0
  Os  Os2  2  0.0  0.0  0.49  1.0

Ba Ni Ni Os
Ba Ni Ni Os 0 2 o o - 0 3 o o - 0 3 o o o 0 1 o o - 1 3 o o o 2 3 o o o 