data_CaSc2Os
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.46
_cell_length_b   3.82
_cell_length_c   7.47
_cell_angle_alpha   90.0
_cell_angle_beta   95.16
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaSc2Os
_chemical_formula_sum   'Ca1 Sc2 Os1'
_cell_volume   98.36
_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  0.9  0.0  0.01  1.0
  Sc  Sc2  1  0.7  0.0  0.01  1.0
  Sc  Sc3  1  0.62  0.91  0.37  1.0
  Os  Os1  1  0.02  0.91  0.2  1.0

data_CaSc2Os
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.46
_cell_length_b   3.82
_cell_length_c   7.47
_cell_angle_alpha   90.0
_cell_angle_beta   95.16
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaSc2Os
_chemical_formula_sum   'Ca1 Sc2 Os1'
_cell_volume   98.36
_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  0.9  0.0  0.01  1.0
  Sc  Sc1  1  0.62  0.91  0.37  1.0
  Sc  Sc2  1  0.7  0.0  0.01  1.0
  Os  Os3  1  0.02  0.91  0.2  1.0

Ca Sc Sc Os