data_KGaAs2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.9
_cell_length_b   6.9
_cell_length_c   6.9
_cell_angle_alpha   145.9
_cell_angle_beta   141.77
_cell_angle_gamma   52.15
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KGaAs2
_chemical_formula_sum   'K1 Ga1 As2'
_cell_volume   113.07
_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  0.78  1.0
  Ga  Ga2  1  0.0  0.26  0.23  1.0
  As  As0  1  0.02  0.0  0.43  1.0
  As  As1  1  0.0  0.0  0.94  1.0

data_KGaAs2
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.04
_cell_length_b   4.52
_cell_length_c   6.9
_cell_angle_alpha   109.11
_cell_angle_beta   107.05
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KGaAs2
_chemical_formula_sum   'K1 Ga1 As2'
_cell_volume   113.07
_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  0.78  0.78  1.0
  Ga  Ga1  1  0.74  0.98  0.98  1.0
  As  As2  1  0.0  0.43  0.4  1.0
  As  As3  1  0.0  0.94  0.94  1.0

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