data_Ca2GaOs
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.22
_cell_length_b   5.22
_cell_length_c   5.22
_cell_angle_alpha   129.42
_cell_angle_beta   129.42
_cell_angle_gamma   74.33
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca2GaOs
_chemical_formula_sum   'Ca2 Ga1 Os1'
_cell_volume   82.77
_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
  Ca  Ca1  1  0.23  0.0  0.08  1.0
  Ga  Ga2  1  0.0  0.0  0.16  1.0
  Os  Os3  1  0.0  0.23  0.08  1.0

data_Ca2GaOs
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.46
_cell_length_b   4.46
_cell_length_c   5.22
_cell_angle_alpha   115.29
_cell_angle_beta   115.29
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca2GaOs
_chemical_formula_sum   'Ca2 Ga1 Os1'
_cell_volume   82.77
_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
  Ca  Ca1  1  0.08  0.85  0.85  1.0
  Ga  Ga2  1  0.16  0.16  0.16  1.0
  Os  Os3  1  0.85  0.08  0.85  1.0

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