data_CaGaOs2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.21
_cell_length_b   5.21
_cell_length_c   2.65
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   110.54
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaGaOs2
_chemical_formula_sum   'Ca1 Ga1 Os2'
_cell_volume   67.22
_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
  Ga  Ga1  1  0.97  0.0  0.0  1.0
  Os  Os2  1  0.48  0.86  0.32  1.0
  Os  Os3  1  0.48  0.14  0.32  1.0

data_CaGaOs2
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.65
_cell_length_b   5.21
_cell_length_c   5.21
_cell_angle_alpha   110.54
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaGaOs2
_chemical_formula_sum   'Ca1 Ga1 Os2'
_cell_volume   67.22
_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
  Ga  Ga1  1  0.0  0.97  0.0  1.0
  Os  Os2  1  0.32  0.48  0.14  1.0
  Os  Os3  1  0.32  0.48  0.86  1.0

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