data_KSr2Ca
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.4
_cell_length_b   7.4
_cell_length_c   7.38
_cell_angle_alpha   99.64
_cell_angle_beta   99.64
_cell_angle_gamma   33.27
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KSr2Ca
_chemical_formula_sum   'K1 Sr2 Ca1'
_cell_volume   218.12
_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  0.31  0.0  0.82  1.0
  Sr  Sr2  1  0.89  0.0  0.25  1.0
  Sr  Sr3  1  0.57  0.0  0.44  1.0
  Ca  Ca0  1  0.45  0.0  0.65  1.0

data_KSr2Ca
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.24
_cell_length_b   7.38
_cell_length_c   7.4
_cell_angle_alpha   99.64
_cell_angle_beta   106.63
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KSr2Ca
_chemical_formula_sum   'K1 Sr2 Ca1'
_cell_volume   218.12
_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  0.82  0.31  1.0
  Sr  Sr1  1  0.0  0.25  0.89  1.0
  Sr  Sr2  1  0.0  0.44  0.57  1.0
  Ca  Ca3  1  0.0  0.65  0.45  1.0

K Sr Sr Ca
K Sr Sr Ca 0 3 o o o 1 2 o o o 2 3 o o o 