data_LiCa2Sc
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.81
_cell_length_b   5.81
_cell_length_c   3.76
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   91.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiCa2Sc
_chemical_formula_sum   'Li1 Ca2 Sc1'
_cell_volume   127.08
_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
  Li  Li2  1  0.0  0.0  0.0  1.0
  Ca  Ca0  1  0.04  0.93  0.88  1.0
  Ca  Ca1  1  0.04  0.07  0.88  1.0
  Sc  Sc3  1  0.08  0.0  0.0  1.0

data_LiCa2Sc
_symmetry_space_group_name_H-M   Pm
_cell_length_a   3.76
_cell_length_b   5.81
_cell_length_c   5.81
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   6
_chemical_formula_structural   LiCa2Sc
_chemical_formula_sum   'Li1 Ca2 Sc1'
_cell_volume   127.1
_cell_formula_units_Z   1
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '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
  Li  Li0  1  0.0  0.0  0.0  1.0
  Ca  Ca1  2  0.88  0.07  0.04  1.0
  Sc  Sc2  1  -0.0  0.0  0.08  1.0

Li Ca Ca Sc