data_Sc2GaCl
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.48
_cell_length_b   5.73
_cell_length_c   5.73
_cell_angle_alpha   33.51
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sc2GaCl
_chemical_formula_sum   'Sc2 Ga1 Cl1'
_cell_volume   81.39
_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  0.24  0.0  0.01  1.0
  Sc  Sc3  1  0.0  0.0  0.94  1.0
  Ga  Ga1  1  0.24  0.0  0.1  1.0
  Cl  Cl0  1  0.0  0.0  0.42  1.0

data_Sc2GaCl
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.31
_cell_length_b   4.48
_cell_length_c   5.73
_cell_angle_alpha   90.0
_cell_angle_beta   106.76
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sc2GaCl
_chemical_formula_sum   'Sc2 Ga1 Cl1'
_cell_volume   81.39
_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  Sc0  1  0.06  0.0  0.06  1.0
  Sc  Sc1  1  0.99  0.24  0.99  1.0
  Ga  Ga2  1  0.9  0.24  0.9  1.0
  Cl  Cl3  1  0.58  0.0  0.58  1.0

Sc Sc Ga Cl
Sc Sc Ga Cl 0 2 o o o 0 1 o o - 0 3 o o o 2 3 o o o 