data_Ca2LaSc
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.15
_cell_length_b   7.15
_cell_length_c   3.53
_cell_angle_alpha   101.58
_cell_angle_beta   101.58
_cell_angle_gamma   120.78
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca2LaSc
_chemical_formula_sum   'Ca2 La1 Sc1'
_cell_volume   141.47
_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  0.05  0.11  0.61  1.0
  Ca  Ca1  1  0.05  0.89  0.61  1.0
  La  La2  1  0.53  0.0  0.0  1.0
  Sc  Sc3  1  0.0  0.0  0.0  1.0

data_Ca2LaSc
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.53
_cell_length_b   6.49
_cell_length_c   7.15
_cell_angle_alpha   115.4
_cell_angle_beta   101.58
_cell_angle_gamma   95.8
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca2LaSc
_chemical_formula_sum   'Ca2 La1 Sc1'
_cell_volume   141.47
_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  0.5  0.89  0.94  1.0
  Ca  Ca1  1  0.72  0.11  0.16  1.0
  La  La2  1  0.0  0.0  0.53  1.0
  Sc  Sc3  1  0.0  0.0  0.0  1.0

Ca Ca La Sc