data_CaMgOs2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.48
_cell_length_b   5.48
_cell_length_c   2.79
_cell_angle_alpha   101.9
_cell_angle_beta   101.9
_cell_angle_gamma   117.5
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaMgOs2
_chemical_formula_sum   'Ca1 Mg1 Os2'
_cell_volume   68.18
_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  0.84  0.0  0.0  1.0
  Mg  Mg1  1  0.0  0.0  0.0  1.0
  Os  Os2  1  0.87  0.34  0.28  1.0
  Os  Os3  1  0.87  0.66  0.28  1.0

data_CaMgOs2
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.79
_cell_length_b   5.24
_cell_length_c   5.48
_cell_angle_alpha   116.91
_cell_angle_beta   101.9
_cell_angle_gamma   95.84
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaMgOs2
_chemical_formula_sum   'Ca1 Mg1 Os2'
_cell_volume   68.18
_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  0.84  1.0
  Mg  Mg1  1  0.0  0.0  0.0  1.0
  Os  Os2  1  0.62  0.34  0.21  1.0
  Os  Os3  1  0.94  0.66  0.52  1.0

Ca Mg Os Os