data_CaBOs2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.93
_cell_length_b   4.93
_cell_length_c   5.79
_cell_angle_alpha   117.14
_cell_angle_beta   117.14
_cell_angle_gamma   35.7
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaBOs2
_chemical_formula_sum   'Ca1 B1 Os2'
_cell_volume   72.09
_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
  Ca  Ca1  1  0.31  0.0  0.54  1.0
  B  B0  1  0.0  0.0  0.0  1.0
  Os  Os2  1  0.05  0.0  0.39  1.0
  Os  Os3  1  0.56  0.0  0.69  1.0

data_CaBOs2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.02
_cell_length_b   4.93
_cell_length_c   5.64
_cell_angle_alpha   66.06
_cell_angle_beta   74.46
_cell_angle_gamma   72.15
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaBOs2
_chemical_formula_sum   'Ca1 B1 Os2'
_cell_volume   72.09
_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
  Ca  Ca0  1  0.0  0.76  0.54  1.0
  B  B1  1  0.0  0.0  0.0  1.0
  Os  Os2  1  0.0  0.65  0.39  1.0
  Os  Os3  1  0.0  0.88  0.69  1.0

Ca B Os Os
Ca B Os Os 0 2 o o o 0 3 o o o 1 3 - o - 1 2 o o o 