data_Ca2ScOs
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.83
_cell_length_b   5.83
_cell_length_c   5.83
_cell_angle_alpha   136.65
_cell_angle_beta   136.65
_cell_angle_gamma   62.98
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca2ScOs
_chemical_formula_sum   'Ca2 Sc1 Os1'
_cell_volume   92.0
_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  0.15  0.0  0.48  1.0
  Ca  Ca1  1  0.0  0.15  0.48  1.0
  Sc  Sc3  1  0.0  0.0  0.0  1.0
  Os  Os2  1  0.0  0.0  0.97  1.0

data_Ca2ScOs
_symmetry_space_group_name_H-M   Cm
_cell_length_a   6.09
_cell_length_b   6.09
_cell_length_c   5.83
_cell_angle_alpha   90.0
_cell_angle_beta   121.49
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Ca2ScOs
_chemical_formula_sum   'Ca4 Sc2 Os2'
_cell_volume   183.99
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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  4  0.42  0.42  0.33  1.0
  Sc  Sc1  2  0.0  0.0  0.0  1.0
  Os  Os2  2  0.0  0.0  0.97  1.0

Ca Ca Sc Os