data_KCaAs2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.52
_cell_length_b   5.52
_cell_length_c   3.42
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   106.9
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KCaAs2
_chemical_formula_sum   'K1 Ca1 As2'
_cell_volume   99.72
_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
  K  K3  1  0.0  0.0  0.0  1.0
  Ca  Ca2  1  0.29  0.0  0.0  1.0
  As  As0  1  0.64  0.22  0.71  1.0
  As  As1  1  0.64  0.78  0.71  1.0

data_KCaAs2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.42
_cell_length_b   5.52
_cell_length_c   5.52
_cell_angle_alpha   106.9
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KCaAs2
_chemical_formula_sum   'K1 Ca1 As2'
_cell_volume   99.72
_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
  K  K0  1  0.0  0.0  0.0  1.0
  Ca  Ca1  1  0.0  0.29  0.0  1.0
  As  As2  1  0.71  0.64  0.22  1.0
  As  As3  1  0.71  0.64  0.78  1.0

K Ca As As
K Ca As As 0 1 o o o 0 3 - - - 1 2 o o - 2 3 o - o 