data_CaScAs2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.13
_cell_length_b   3.66
_cell_length_c   7.46
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaScAs2
_chemical_formula_sum   'Ca1 Sc1 As2'
_cell_volume   85.3
_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  Ca2  1  0.0  0.0  0.0  1.0
  Sc  Sc3  1  0.0  0.0  0.73  1.0
  As  As0  1  0.56  0.83  0.44  1.0
  As  As1  1  0.56  0.83  0.02  1.0

data_CaScAs2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.13
_cell_length_b   3.66
_cell_length_c   7.46
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaScAs2
_chemical_formula_sum   'Ca1 Sc1 As2'
_cell_volume   85.3
_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  0.0  0.0  0.0  1.0
  Sc  Sc1  1  0.0  0.0  0.73  1.0
  As  As2  1  0.56  0.83  0.02  1.0
  As  As3  1  0.56  0.83  0.44  1.0

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