data_Ca2MgOs
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.99
_cell_length_b   4.57
_cell_length_c   5.92
_cell_angle_alpha   90.0
_cell_angle_beta   108.96
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca2MgOs
_chemical_formula_sum   'Ca2 Mg1 Os1'
_cell_volume   102.26
_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  0.3  0.0  0.12  1.0
  Ca  Ca1  1  0.28  0.29  0.85  1.0
  Mg  Mg2  1  0.3  0.0  0.85  1.0
  Os  Os3  1  0.29  0.29  0.19  1.0

data_Ca2MgOs
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.99
_cell_length_b   4.57
_cell_length_c   5.92
_cell_angle_alpha   90.0
_cell_angle_beta   108.96
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca2MgOs
_chemical_formula_sum   'Ca2 Mg1 Os1'
_cell_volume   102.26
_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  0.28  0.29  0.85  1.0
  Ca  Ca1  1  0.3  0.0  0.12  1.0
  Mg  Mg2  1  0.3  0.0  0.85  1.0
  Os  Os3  1  0.29  0.29  0.19  1.0

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