data_Ca2Os
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.04
_cell_length_b   8.04
_cell_length_c   4.29
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   45.57
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca2Os
_chemical_formula_sum   'Ca4 Os2'
_cell_volume   198.12
_cell_formula_units_Z   2
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  0.43  0.45  0.07  1.0
  Ca  Ca1  1  0.39  0.55  0.22  1.0
  Ca  Ca2  1  0.39  0.45  0.07  1.0
  Ca  Ca3  1  0.43  0.55  0.22  1.0
  Os  Os4  1  0.41  0.59  0.07  1.0
  Os  Os5  1  0.41  0.41  0.22  1.0

data_Ca2Os
_symmetry_space_group_name_H-M   P-1
_cell_length_a   4.29
_cell_length_b   6.23
_cell_length_c   8.04
_cell_angle_alpha   112.79
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   2
_chemical_formula_structural   Ca2Os
_chemical_formula_sum   'Ca4 Os2'
_cell_volume   198.12
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-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  2  0.43  0.45  0.93  1.0
  Ca  Ca1  2  0.43  0.45  0.96  1.0
  Os  Os2  2  0.43  0.59  0.09  1.0

Ca Ca Ca Ca Os Os
Ca Ca Ca Ca Os Os 0 2 o o o 0 5 o o o 1 3 o o o 1 4 o o o 2 5 o o o 3 4 o o o 