data_CaScOs2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.92
_cell_length_b   2.92
_cell_length_c   9.01
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   112.62
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaScOs2
_chemical_formula_sum   'Ca1 Sc1 Os2'
_cell_volume   70.86
_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  0.0  0.0  0.5  1.0
  Os  Os1  1  0.62  0.0  0.39  1.0
  Os  Os2  1  0.62  0.0  0.62  1.0

data_CaScOs2
_symmetry_space_group_name_H-M   Pm
_cell_length_a   2.92
_cell_length_b   9.01
_cell_length_c   2.92
_cell_angle_alpha   90.0
_cell_angle_beta   112.62
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   6
_chemical_formula_structural   CaScOs2
_chemical_formula_sum   'Ca1 Sc1 Os2'
_cell_volume   70.86
_cell_formula_units_Z   1
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '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  0.5  0.0  1.0
  Os  Os2  2  0.62  0.39  0.0  1.0

Ca Sc Os Os
CaScOs2 crystallizes in the triclinic P1 space group. Ca(1) is bonded in a 10-coordinate geometry to six equivalent Ca(1), two equivalent Os(1), and two equivalent Os(2) atoms. There are four shorter (2.92 Å) and two longer (3.24 Å) Ca(1)-Ca(1) bond lengths. There is one shorter (3.68 Å) and one longer (3.95 Å) Ca(1)-Os(1) bond length. There is one shorter (3.60 Å) and one longer (3.88 Å) Ca(1)-Os(2) bond length. Sc(1) is bonded in a 4-coordinate geometry to two equivalent Os(1) and two equivalent Os(2) atoms. There is one shorter (1.52 Å) and one longer (2.08 Å) Sc(1)-Os(1) bond length. There is one shorter (1.52 Å) and one longer (2.08 Å) Sc(1)-Os(2) bond length. There are two inequivalent Os sites. In the first Os site, Os(1) is bonded in a distorted water-like geometry to two equivalent Ca(1) and two equivalent Sc(1) atoms. In the second Os site, Os(2) is bonded in a distorted water-like geometry to two equivalent Ca(1) and two equivalent Sc(1) atoms.