data_BaCoOs2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.97
_cell_length_b   5.97
_cell_length_c   5.97
_cell_angle_alpha   152.56
_cell_angle_beta   133.53
_cell_angle_gamma   54.81
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaCoOs2
_chemical_formula_sum   'Ba1 Co1 Os2'
_cell_volume   70.78
_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  0.3  1.0
  Co  Co1  1  0.0  0.0  0.0  1.0
  Os  Os2  1  0.42  0.0  0.26  1.0
  Os  Os3  1  0.0  0.36  0.04  1.0

data_BaCoOs2
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.83
_cell_length_b   4.71
_cell_length_c   5.97
_cell_angle_alpha   113.23
_cell_angle_beta   103.72
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaCoOs2
_chemical_formula_sum   'Ba1 Co1 Os2'
_cell_volume   70.78
_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  0.3  0.3  1.0
  Co  Co1  1  0.0  0.0  0.0  1.0
  Os  Os2  1  0.0  0.26  0.85  1.0
  Os  Os3  1  0.64  0.68  0.68  1.0

Ba Co Os Os
Ba Co Os Os 0 1 o o o 1 3 o o o 1 2 o o o 