data_Ca2ReOs
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.18
_cell_length_b   3.17
_cell_length_c   9.31
_cell_angle_alpha   90.0
_cell_angle_beta   92.42
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca2ReOs
_chemical_formula_sum   'Ca2 Re1 Os1'
_cell_volume   93.62
_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  0.77  0.58  0.66  1.0
  Ca  Ca1  1  0.32  0.0  0.99  1.0
  Re  Re3  1  0.34  0.0  0.44  1.0
  Os  Os2  1  0.94  0.58  0.17  1.0

data_Ca2ReOs
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.17
_cell_length_b   3.18
_cell_length_c   9.31
_cell_angle_alpha   92.42
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca2ReOs
_chemical_formula_sum   'Ca2 Re1 Os1'
_cell_volume   93.62
_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  0.68  0.01  1.0
  Ca  Ca1  1  0.42  0.23  0.34  1.0
  Re  Re2  1  0.0  0.66  0.56  1.0
  Os  Os3  1  0.42  0.06  0.83  1.0

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