data_Sc2CoCl
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.11
_cell_length_b   3.11
_cell_length_c   7.48
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sc2CoCl
_chemical_formula_sum   'Sc2 Co1 Cl1'
_cell_volume   72.12
_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
  Sc  Sc2  1  0.55  0.55  0.28  1.0
  Sc  Sc3  1  0.55  0.55  0.2  1.0
  Co  Co1  1  0.0  0.0  0.74  1.0
  Cl  Cl0  1  0.0  0.0  0.0  1.0

data_Sc2CoCl
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.39
_cell_length_b   4.39
_cell_length_c   7.48
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Sc2CoCl
_chemical_formula_sum   'Sc4 Co2 Cl2'
_cell_volume   144.24
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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
  Sc  Sc0  2  0.05  0.5  0.2  1.0
  Sc  Sc1  2  0.05  0.5  0.28  1.0
  Co  Co2  2  0.0  0.0  0.74  1.0
  Cl  Cl3  2  0.0  0.0  0.0  1.0

Sc Sc Co Cl
Sc Sc Co Cl 0 1 o o o 2 3 o o + 