data_KCaBr2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.77
_cell_length_b   6.77
_cell_length_c   6.77
_cell_angle_alpha   143.68
_cell_angle_beta   99.33
_cell_angle_gamma   91.84
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KCaBr2
_chemical_formula_sum   'K1 Ca1 Br2'
_cell_volume   174.14
_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  Ca2  1  0.0  0.0  0.71  1.0
  Br  Br0  1  0.0  0.38  0.97  1.0
  Br  Br1  1  0.11  0.0  0.74  1.0

data_KCaBr2
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.22
_cell_length_b   6.77
_cell_length_c   6.77
_cell_angle_alpha   80.67
_cell_angle_beta   71.84
_cell_angle_gamma   71.84
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KCaBr2
_chemical_formula_sum   'K1 Ca1 Br2'
_cell_volume   174.14
_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  0.71  -0.0  0.29  1.0
  Br  Br2  1  0.63  0.11  0.26  1.0
  Br  Br3  1  0.97  -0.0  0.42  1.0

K Ca Br Br