data_KCa2Br
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.6
_cell_length_b   7.6
_cell_length_c   4.03
_cell_angle_alpha   105.22
_cell_angle_beta   105.22
_cell_angle_gamma   121.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KCa2Br
_chemical_formula_sum   'K1 Ca2 Br1'
_cell_volume   168.89
_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  0.0  0.0  0.0  1.0
  Ca  Ca1  1  0.8  0.69  0.71  1.0
  Ca  Ca2  1  0.8  0.31  0.71  1.0
  Br  Br0  1  0.74  0.0  0.0  1.0

data_KCa2Br
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.03
_cell_length_b   6.33
_cell_length_c   7.6
_cell_angle_alpha   114.52
_cell_angle_beta   105.22
_cell_angle_gamma   90.36
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KCa2Br
_chemical_formula_sum   'K1 Ca2 Br1'
_cell_volume   168.89
_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
  Ca  Ca1  1  0.01  0.31  0.1  1.0
  Ca  Ca2  1  0.4  0.69  0.49  1.0
  Br  Br3  1  0.0  0.0  0.74  1.0

K Ca Ca Br