data_Sr2ScCl
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.4
_cell_length_b   6.4
_cell_length_c   6.4
_cell_angle_alpha   130.11
_cell_angle_beta   130.11
_cell_angle_gamma   73.23
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sr2ScCl
_chemical_formula_sum   'Sr2 Sc1 Cl1'
_cell_volume   149.74
_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
  Sr  Sr2  1  0.0  0.7  0.57  1.0
  Sr  Sr3  1  0.7  0.0  0.57  1.0
  Sc  Sc1  1  0.0  0.0  0.14  1.0
  Cl  Cl0  1  0.0  0.0  0.0  1.0

data_Sr2ScCl
_symmetry_space_group_name_H-M   Cm
_cell_length_a   7.64
_cell_length_b   7.64
_cell_length_c   6.4
_cell_angle_alpha   90.0
_cell_angle_beta   126.62
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Sr2ScCl
_chemical_formula_sum   'Sr4 Sc2 Cl2'
_cell_volume   299.49
_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
  Sr  Sr0  4  0.15  0.15  0.87  1.0
  Sc  Sc1  2  0.0  0.0  0.14  1.0
  Cl  Cl2  2  0.0  0.0  0.0  1.0

Sr Sr Sc Cl
Sr Sr Sc Cl 0 3 o + + 0 1 - + o 1 3 + o + 2 3 o o o 