data_CaB2Os
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.02
_cell_length_b   4.02
_cell_length_c   5.34
_cell_angle_alpha   110.57
_cell_angle_beta   110.57
_cell_angle_gamma   45.29
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaB2Os
_chemical_formula_sum   'Ca1 B2 Os1'
_cell_volume   56.82
_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  Ca2  1  0.0  0.0  0.0  1.0
  B  B0  1  0.55  0.0  0.73  1.0
  B  B1  1  0.84  0.0  0.21  1.0
  Os  Os3  1  0.69  0.0  0.47  1.0

data_CaB2Os
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.1
_cell_length_b   4.02
_cell_length_c   5.34
_cell_angle_alpha   110.57
_cell_angle_beta   90.0
_cell_angle_gamma   112.65
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaB2Os
_chemical_formula_sum   'Ca1 B2 Os1'
_cell_volume   56.82
_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  0.0  0.0  1.0
  B  B1  1  0.0  0.16  0.79  1.0
  B  B2  1  0.0  0.45  0.27  1.0
  Os  Os3  1  0.0  0.31  0.53  1.0

Ca B B Os