data_KCa2Br
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.05
_cell_length_b   7.05
_cell_length_c   7.32
_cell_angle_alpha   117.68
_cell_angle_beta   117.68
_cell_angle_gamma   31.85
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KCa2Br
_chemical_formula_sum   'K1 Ca2 Br1'
_cell_volume   167.99
_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  0.41  0.0  0.89  1.0
  Ca  Ca1  1  0.58  0.0  0.07  1.0
  Ca  Ca2  1  0.93  0.0  0.58  1.0
  Br  Br0  1  0.67  0.0  0.06  1.0

data_KCa2Br
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.87
_cell_length_b   7.05
_cell_length_c   7.32
_cell_angle_alpha   117.68
_cell_angle_beta   90.0
_cell_angle_gamma   105.93
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KCa2Br
_chemical_formula_sum   'K1 Ca2 Br1'
_cell_volume   167.99
_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  0.59  0.11  1.0
  Ca  Ca1  1  0.0  0.07  0.42  1.0
  Ca  Ca2  1  0.0  0.42  0.93  1.0
  Br  Br3  1  0.0  0.33  0.94  1.0

K Ca Ca Br