data_CaScOs2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.38
_cell_length_b   5.38
_cell_length_c   2.87
_cell_angle_alpha   101.87
_cell_angle_beta   101.87
_cell_angle_gamma   114.16
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaScOs2
_chemical_formula_sum   'Ca1 Sc1 Os2'
_cell_volume   70.23
_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  0.0  1.0
  Sc  Sc3  1  0.92  0.0  0.0  1.0
  Os  Os1  1  0.92  0.26  0.33  1.0
  Os  Os2  1  0.92  0.74  0.33  1.0

data_CaScOs2
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.87
_cell_length_b   5.38
_cell_length_c   5.38
_cell_angle_alpha   114.16
_cell_angle_beta   101.87
_cell_angle_gamma   101.87
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaScOs2
_chemical_formula_sum   'Ca1 Sc1 Os2'
_cell_volume   70.23
_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  0.0  1.0
  Sc  Sc1  1  0.0  0.92  0.0  1.0
  Os  Os2  1  0.33  0.92  0.26  1.0
  Os  Os3  1  0.33  0.92  0.74  1.0

Ca Sc Os Os