data_CaGaOs2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.96
_cell_length_b   8.96
_cell_length_c   8.96
_cell_angle_alpha   19.04
_cell_angle_beta   19.04
_cell_angle_gamma   19.04
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaGaOs2
_chemical_formula_sum   'Ca1 Ga1 Os2'
_cell_volume   66.88
_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  0.0  0.19  1.0
  Os  Os2  1  0.0  0.0  0.04  1.0
  Os  Os3  1  0.0  0.0  0.34  1.0

data_CaGaOs2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.13
_cell_length_b   2.96
_cell_length_c   8.96
_cell_angle_alpha   90.0
_cell_angle_beta   101.01
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   CaGaOs2
_chemical_formula_sum   'Ca2 Ga2 Os4'
_cell_volume   133.75
_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  0.0  0.0  0.0  1.0
  Ga  Ga1  2  0.0  0.0  0.81  1.0
  Os  Os2  2  0.0  0.0  0.66  1.0
  Os  Os3  2  0.0  0.0  0.96  1.0

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