data_K2CaTe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.63
_cell_length_b   9.63
_cell_length_c   9.63
_cell_angle_alpha   32.23
_cell_angle_beta   32.23
_cell_angle_gamma   32.23
_symmetry_Int_Tables_number   1
_chemical_formula_structural   K2CaTe
_chemical_formula_sum   'K2 Ca1 Te1'
_cell_volume   225.78
_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  0.94  1.0
  K  K2  1  0.0  0.0  0.42  1.0
  Ca  Ca0  1  0.0  0.0  0.0  1.0
  Te  Te3  1  0.0  0.0  0.68  1.0

data_K2CaTe
_symmetry_space_group_name_H-M   Cm
_cell_length_a   9.26
_cell_length_b   5.35
_cell_length_c   9.63
_cell_angle_alpha   90.0
_cell_angle_beta   108.69
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   K2CaTe
_chemical_formula_sum   'K4 Ca2 Te2'
_cell_volume   451.56
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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  2  -0.0  0.0  0.58  1.0
  K  K1  2  0.0  0.0  0.06  1.0
  Ca  Ca2  2  0.0  0.0  0.0  1.0
  Te  Te3  2  0.0  0.0  0.32  1.0

K K Ca Te
K K Ca Te 0 2 o o + 0 3 o o o 1 3 o o o 