data_CaSc2Co
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.86
_cell_length_b   5.86
_cell_length_c   3.17
_cell_angle_alpha   102.65
_cell_angle_beta   102.65
_cell_angle_gamma   118.11
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaSc2Co
_chemical_formula_sum   'Ca1 Sc2 Co1'
_cell_volume   86.83
_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  Sc2  1  0.83  0.49  0.43  1.0
  Sc  Sc3  1  0.83  0.51  0.43  1.0
  Co  Co1  1  0.01  0.0  0.0  1.0

data_CaSc2Co
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.17
_cell_length_b   5.48
_cell_length_c   5.86
_cell_angle_alpha   115.99
_cell_angle_beta   102.65
_cell_angle_gamma   96.33
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaSc2Co
_chemical_formula_sum   'Ca1 Sc2 Co1'
_cell_volume   86.83
_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  0.92  0.49  0.32  1.0
  Sc  Sc2  1  0.95  0.51  0.34  1.0
  Co  Co3  1  0.0  0.0  0.01  1.0

Ca Sc Sc Co
Ca Sc Sc Co 0 3 o o o 1 2 o o o 