data_CaMgOs
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.59
_cell_length_b   5.59
_cell_length_c   5.59
_cell_angle_alpha   150.34
_cell_angle_beta   135.15
_cell_angle_gamma   54.7
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaMgOs
_chemical_formula_sum   'Ca1 Mg1 Os1'
_cell_volume   60.71
_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  0.08  1.0
  Mg  Mg1  1  0.0  0.0  0.98  1.0
  Os  Os2  1  0.0  0.0  0.88  1.0

data_CaMgOs
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.86
_cell_length_b   4.27
_cell_length_c   5.59
_cell_angle_alpha   112.42
_cell_angle_beta   104.83
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaMgOs
_chemical_formula_sum   'Ca1 Mg1 Os1'
_cell_volume   60.71
_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  0.92  0.92  0.92  1.0
  Mg  Mg1  1  0.02  0.02  0.02  1.0
  Os  Os2  1  0.12  0.12  0.12  1.0

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