data_LiCaSc2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.33
_cell_length_b   5.77
_cell_length_c   5.72
_cell_angle_alpha   90.0
_cell_angle_beta   96.15
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiCaSc2
_chemical_formula_sum   'Li1 Ca1 Sc2'
_cell_volume   109.29
_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  Li1  1  0.0  0.0  0.0  1.0
  Ca  Ca0  1  0.36  0.0  0.85  1.0
  Sc  Sc2  1  0.3  0.89  0.28  1.0
  Sc  Sc3  1  0.41  0.89  0.41  1.0

data_LiCaSc2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.33
_cell_length_b   5.72
_cell_length_c   5.77
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   96.15
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiCaSc2
_chemical_formula_sum   'Li1 Ca1 Sc2'
_cell_volume   109.29
_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  Li0  1  0.0  0.0  0.0  1.0
  Ca  Ca1  1  0.64  0.15  0.0  1.0
  Sc  Sc2  1  0.59  0.59  0.11  1.0
  Sc  Sc3  1  0.7  0.72  0.11  1.0

Li Ca Sc Sc