data_KSr2As
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.66
_cell_length_b   4.66
_cell_length_c   10.69
_cell_angle_alpha   100.15
_cell_angle_beta   100.15
_cell_angle_gamma   59.25
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KSr2As
_chemical_formula_sum   'K1 Sr2 As1'
_cell_volume   195.03
_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  K1  1  0.0  0.0  0.0  1.0
  Sr  Sr2  1  0.28  0.0  0.79  1.0
  Sr  Sr3  1  0.65  0.0  0.67  1.0
  As  As0  1  0.97  0.0  0.23  1.0

data_KSr2As
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.6
_cell_length_b   4.66
_cell_length_c   10.69
_cell_angle_alpha   100.15
_cell_angle_beta   90.0
_cell_angle_gamma   119.63
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KSr2As
_chemical_formula_sum   'K1 Sr2 As1'
_cell_volume   195.03
_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
  Sr  Sr1  1  0.0  0.35  0.33  1.0
  Sr  Sr2  1  0.0  0.72  0.21  1.0
  As  As3  1  0.0  0.03  0.77  1.0

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