data_CaScOs2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.97
_cell_length_b   4.32
_cell_length_c   6.08
_cell_angle_alpha   90.0
_cell_angle_beta   103.98
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaScOs2
_chemical_formula_sum   'Ca1 Sc1 Os2'
_cell_volume   75.82
_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  0.66  0.0  0.54  1.0
  Sc  Sc3  1  0.79  0.16  0.67  1.0
  Os  Os1  1  0.93  0.16  0.31  1.0
  Os  Os2  1  0.88  0.0  0.34  1.0

data_CaScOs2
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.97
_cell_length_b   4.32
_cell_length_c   6.08
_cell_angle_alpha   90.0
_cell_angle_beta   103.98
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaScOs2
_chemical_formula_sum   'Ca1 Sc1 Os2'
_cell_volume   75.82
_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  0.66  0.0  0.54  1.0
  Sc  Sc1  1  0.79  0.16  0.67  1.0
  Os  Os2  1  0.88  0.0  0.34  1.0
  Os  Os3  1  0.93  0.16  0.31  1.0

Ca Sc Os Os
Ca Sc Os Os 0 1 o o o 2 3 o o o 