data_Ca2ScOs
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.85
_cell_length_b   5.85
_cell_length_c   3.11
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   119.51
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca2ScOs
_chemical_formula_sum   'Ca2 Sc1 Os1'
_cell_volume   92.55
_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  0.47  0.53  0.55  1.0
  Ca  Ca1  1  0.47  0.47  0.55  1.0
  Sc  Sc3  1  0.0  0.0  0.0  1.0
  Os  Os2  1  0.95  0.0  0.0  1.0

data_Ca2ScOs
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.11
_cell_length_b   5.85
_cell_length_c   5.85
_cell_angle_alpha   119.51
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca2ScOs
_chemical_formula_sum   'Ca2 Sc1 Os1'
_cell_volume   92.55
_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  0.55  0.47  0.53  1.0
  Ca  Ca1  1  0.55  0.47  0.47  1.0
  Sc  Sc2  1  0.0  0.0  0.0  1.0
  Os  Os3  1  0.0  0.95  0.0  1.0

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