data_LaSc2As
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.59
_cell_length_b   3.59
_cell_length_c   7.29
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LaSc2As
_chemical_formula_sum   'La1 Sc2 As1'
_cell_volume   93.97
_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
  La  La1  1  0.0  0.0  0.65  1.0
  Sc  Sc2  1  0.79  0.79  0.87  1.0
  Sc  Sc3  1  0.79  0.79  0.42  1.0
  As  As0  1  0.0  0.0  0.0  1.0

data_LaSc2As
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.08
_cell_length_b   5.08
_cell_length_c   7.29
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   LaSc2As
_chemical_formula_sum   'La2 Sc4 As2'
_cell_volume   187.94
_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
  La  La0  2  0.0  0.0  0.65  1.0
  Sc  Sc1  2  0.29  0.5  0.42  1.0
  Sc  Sc2  2  0.29  0.5  0.87  1.0
  As  As3  2  0.0  0.0  0.0  1.0

La Sc Sc As
La Sc Sc As 0 2 - - o 0 1 - - o 1 3 + + + 