data_CaSbAs2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.25
_cell_length_b   6.25
_cell_length_c   4.48
_cell_angle_alpha   95.04
_cell_angle_beta   95.04
_cell_angle_gamma   36.92
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaSbAs2
_chemical_formula_sum   'Ca1 Sb1 As2'
_cell_volume   104.55
_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  0.55  0.0  0.74  1.0
  Sb  Sb3  1  0.74  0.0  0.39  1.0
  As  As0  1  0.09  0.0  0.51  1.0
  As  As1  1  0.77  0.0  0.05  1.0

data_CaSbAs2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.96
_cell_length_b   4.48
_cell_length_c   6.25
_cell_angle_alpha   95.04
_cell_angle_beta   108.46
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaSbAs2
_chemical_formula_sum   'Ca1 Sb1 As2'
_cell_volume   104.55
_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  0.74  0.55  1.0
  Sb  Sb1  1  0.0  0.39  0.74  1.0
  As  As2  1  0.0  0.05  0.77  1.0
  As  As3  1  0.0  0.51  0.09  1.0

Ca Sb As As
Ca Sb As As 0 1 o o o 0 3 o o + 1 3 o o o 1 2 + o o 