data_CaCu2Os
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.74
_cell_length_b   4.45
_cell_length_c   5.22
_cell_angle_alpha   90.0
_cell_angle_beta   100.43
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaCu2Os
_chemical_formula_sum   'Ca1 Cu2 Os1'
_cell_volume   62.65
_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  0.97  0.0  0.01  1.0
  Cu  Cu1  1  0.33  0.23  0.03  1.0
  Cu  Cu2  1  0.16  0.0  0.46  1.0
  Os  Os3  1  0.98  0.23  0.21  1.0

data_CaCu2Os
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.74
_cell_length_b   4.45
_cell_length_c   5.22
_cell_angle_alpha   90.0
_cell_angle_beta   100.43
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaCu2Os
_chemical_formula_sum   'Ca1 Cu2 Os1'
_cell_volume   62.65
_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  0.97  0.0  0.01  1.0
  Cu  Cu1  1  0.16  0.0  0.46  1.0
  Cu  Cu2  1  0.33  0.23  0.03  1.0
  Os  Os3  1  0.98  0.23  0.21  1.0

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