data_CaGa2Os
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.6
_cell_length_b   4.6
_cell_length_c   5.46
_cell_angle_alpha   104.41
_cell_angle_beta   104.41
_cell_angle_gamma   44.66
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaGa2Os
_chemical_formula_sum   'Ca1 Ga2 Os1'
_cell_volume   78.43
_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  0.96  0.0  0.46  1.0
  Ga  Ga2  1  0.09  0.0  0.8  1.0
  Os  Os3  1  0.52  0.0  0.63  1.0

data_CaGa2Os
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.5
_cell_length_b   4.6
_cell_length_c   5.46
_cell_angle_alpha   104.41
_cell_angle_beta   90.0
_cell_angle_gamma   112.33
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaGa2Os
_chemical_formula_sum   'Ca1 Ga2 Os1'
_cell_volume   78.43
_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  0.04  0.54  1.0
  Ga  Ga2  1  0.0  0.91  0.2  1.0
  Os  Os3  1  0.0  0.48  0.37  1.0

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