data_CuRe2Os
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.82
_cell_length_b   4.82
_cell_length_c   4.82
_cell_angle_alpha   134.25
_cell_angle_beta   134.25
_cell_angle_gamma   66.69
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CuRe2Os
_chemical_formula_sum   'Cu1 Re2 Os1'
_cell_volume   56.59
_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
  Cu  Cu0  1  0.0  0.0  0.0  1.0
  Re  Re2  1  0.0  0.87  0.01  1.0
  Re  Re3  1  0.87  0.0  0.01  1.0
  Os  Os1  1  0.0  0.0  0.03  1.0

data_CuRe2Os
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.3
_cell_length_b   5.3
_cell_length_c   4.82
_cell_angle_alpha   90.0
_cell_angle_beta   123.35
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   CuRe2Os
_chemical_formula_sum   'Cu2 Re4 Os2'
_cell_volume   113.18
_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
  Re  Re0  4  0.42  0.44  0.86  1.0
  Cu  Cu1  2  0.0  0.0  0.0  1.0
  Os  Os2  2  0.47  0.5  0.97  1.0

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