data_CaBeOs2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.81
_cell_length_b   3.81
_cell_length_c   4.33
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaBeOs2
_chemical_formula_sum   'Ca1 Be1 Os2'
_cell_volume   62.71
_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  0.9  0.9  0.0  1.0
  Be  Be0  1  0.0  0.0  0.0  1.0
  Os  Os2  1  0.9  0.0  0.17  1.0
  Os  Os3  1  0.0  0.9  0.17  1.0

data_CaBeOs2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.38
_cell_length_b   5.38
_cell_length_c   4.33
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   CaBeOs2
_chemical_formula_sum   'Ca2 Be2 Os4'
_cell_volume   125.42
_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
  Ca  Ca0  2  0.4  0.5  -0.0  1.0
  Be  Be1  2  0.0  0.0  0.0  1.0
  Os  Os2  4  0.45  0.45  0.17  1.0

Ca Be Os Os
Ca Be Os Os 0 1 + + o 2 3 + - o 