data_CaMg2Os
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.0
_cell_length_b   3.0
_cell_length_c   9.66
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   104.87
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaMg2Os
_chemical_formula_sum   'Ca1 Mg2 Os1'
_cell_volume   84.23
_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  0.0  0.78  1.0
  Mg  Mg1  1  0.83  0.0  0.5  1.0
  Mg  Mg2  1  0.0  0.0  0.91  1.0
  Os  Os3  1  0.83  0.0  0.95  1.0

data_CaMg2Os
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.0
_cell_length_b   3.0
_cell_length_c   9.66
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   104.87
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaMg2Os
_chemical_formula_sum   'Ca1 Mg2 Os1'
_cell_volume   84.23
_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  0.0  0.78  1.0
  Mg  Mg1  1  0.0  0.0  0.91  1.0
  Mg  Mg2  1  0.83  0.0  0.5  1.0
  Os  Os3  1  0.83  0.0  0.95  1.0

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