data_KSrCa
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.71
_cell_length_b   6.71
_cell_length_c   6.71
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KSrCa
_chemical_formula_sum   'K1 Sr1 Ca1'
_cell_volume   213.21
_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  0.37  0.37  0.37  1.0
  Ca  Ca0  1  0.74  0.74  0.74  1.0

data_KSrCa
_symmetry_space_group_name_H-M   R3m
_cell_length_a   6.71
_cell_length_b   6.71
_cell_length_c   16.43
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   KSrCa
_chemical_formula_sum   'K3 Sr3 Ca3'
_cell_volume   639.63
_cell_formula_units_Z   3
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-y, x-y, z'
  3  '-x+y, -x, z'
  4  '-y, -x, z'
  5  '-x+y, y, z'
  6  'x, x-y, z'
  7  'x+1/3, y+2/3, z+2/3'
  8  '-y+1/3, x-y+2/3, z+2/3'
  9  '-x+y+1/3, -x+2/3, z+2/3'
  10  '-y+1/3, -x+2/3, z+2/3'
  11  '-x+y+1/3, y+2/3, z+2/3'
  12  'x+1/3, x-y+2/3, z+2/3'
  13  'x+2/3, y+1/3, z+1/3'
  14  '-y+2/3, x-y+1/3, z+1/3'
  15  '-x+y+2/3, -x+1/3, z+1/3'
  16  '-y+2/3, -x+1/3, z+1/3'
  17  '-x+y+2/3, y+1/3, z+1/3'
  18  'x+2/3, x-y+1/3, z+1/3'
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  3  0.0  0.0  0.0  1.0
  Sr  Sr1  3  0.0  0.0  0.63  1.0
  Ca  Ca2  3  0.0  0.0  0.26  1.0

K Sr Ca
KSrCa crystallizes in the trigonal R3m space group. K(1) is bonded to three equivalent Sr(1) and four equivalent Ca(1) atoms to form distorted KSr3Ca4 hexagonal pyramids that share corners with three equivalent Ca(1)K4Sr3 hexagonal pyramids, corners with six equivalent K(1)Sr3Ca4 hexagonal pyramids, edges with three equivalent Ca(1)K4Sr3 hexagonal pyramids, and edges with six equivalent K(1)Sr3Ca4 hexagonal pyramids. All K(1)-Sr(1) bond lengths are 3.92 Å. There are three shorter (4.06 Å) and one longer (4.24 Å) K(1)-Ca(1) bond length. Sr(1) is bonded in a hexagonal planar geometry to three equivalent K(1) and three equivalent Ca(1) atoms. All Sr(1)-Ca(1) bond lengths are 3.92 Å. Ca(1) is bonded to four equivalent K(1) and three equivalent Sr(1) atoms to form distorted CaK4Sr3 hexagonal pyramids that share corners with three equivalent K(1)Sr3Ca4 hexagonal pyramids, corners with six equivalent Ca(1)K4Sr3 hexagonal pyramids, edges with three equivalent K(1)Sr3Ca4 hexagonal pyramids, and edges with six equivalent Ca(1)K4Sr3 hexagonal pyramids.