data_BaZrOs2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.35
_cell_length_b   4.35
_cell_length_c   7.45
_cell_angle_alpha   106.62
_cell_angle_beta   106.62
_cell_angle_gamma   59.76
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaZrOs2
_chemical_formula_sum   'Ba1 Zr1 Os2'
_cell_volume   114.91
_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  0.08  0.0  0.71  1.0
  Zr  Zr3  1  0.51  0.0  0.47  1.0
  Os  Os1  1  0.99  0.0  0.19  1.0
  Os  Os2  1  0.04  0.0  0.19  1.0

data_BaZrOs2
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.33
_cell_length_b   4.35
_cell_length_c   7.45
_cell_angle_alpha   106.62
_cell_angle_beta   90.0
_cell_angle_gamma   119.88
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaZrOs2
_chemical_formula_sum   'Ba1 Zr1 Os2'
_cell_volume   114.91
_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  0.92  0.29  1.0
  Zr  Zr1  1  0.0  0.49  0.53  1.0
  Os  Os2  1  0.0  0.01  0.81  1.0
  Os  Os3  1  0.0  0.96  0.81  1.0

Ba Zr Os Os