data_CaOsW2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.77
_cell_length_b   4.53
_cell_length_c   5.61
_cell_angle_alpha   90.0
_cell_angle_beta   98.24
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaOsW2
_chemical_formula_sum   'Ca1 Os1 W2'
_cell_volume   69.56
_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  1.0  0.0  0.81  1.0
  Os  Os1  1  1.0  0.26  0.23  1.0
  W  W2  1  0.77  0.0  0.01  1.0
  W  W3  1  0.95  0.26  0.28  1.0

data_CaOsW2
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.77
_cell_length_b   4.53
_cell_length_c   5.61
_cell_angle_alpha   90.0
_cell_angle_beta   98.24
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaOsW2
_chemical_formula_sum   'Ca1 Os1 W2'
_cell_volume   69.56
_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  1.0  0.0  0.81  1.0
  Os  Os1  1  1.0  0.26  0.23  1.0
  W  W2  1  0.77  0.0  0.01  1.0
  W  W3  1  0.95  0.26  0.28  1.0

Ca Os W W
Ca Os W W 0 2 o o + 1 3 o o o 