data_Ca2ReOs
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.51
_cell_length_b   5.51
_cell_length_c   2.98
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   121.62
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca2ReOs
_chemical_formula_sum   'Ca2 Re1 Os1'
_cell_volume   76.92
_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  0.34  0.4  0.49  1.0
  Ca  Ca1  1  0.34  0.6  0.49  1.0
  Re  Re3  1  0.0  0.0  0.0  1.0
  Os  Os2  1  0.68  0.0  0.0  1.0

data_Ca2ReOs
_symmetry_space_group_name_H-M   Pm
_cell_length_a   5.37
_cell_length_b   2.98
_cell_length_c   5.51
_cell_angle_alpha   90.0
_cell_angle_beta   119.19
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   6
_chemical_formula_structural   Ca2ReOs
_chemical_formula_sum   'Ca2 Re1 Os1'
_cell_volume   76.92
_cell_formula_units_Z   1
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  1  0.4  0.5  0.06  1.0
  Ca  Ca1  1  0.6  0.5  0.25  1.0
  Re  Re2  1  0.0  0.0  0.0  1.0
  Os  Os3  1  0.0  0.0  0.32  1.0

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