data_KCaBr3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.72
_cell_length_b   5.72
_cell_length_c   5.72
_cell_angle_alpha   90.1
_cell_angle_beta   90.1
_cell_angle_gamma   89.89
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KCaBr3
_chemical_formula_sum   'K1 Ca1 Br3'
_cell_volume   187.13
_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  0.01  0.0  0.0  1.0
  Ca  Ca1  1  0.08  0.0  0.76  1.0
  Br  Br2  1  0.04  0.03  0.77  1.0
  Br  Br3  1  0.96  0.0  0.62  1.0
  Br  Br4  1  0.04  0.97  0.77  1.0

data_KCaBr3
_symmetry_space_group_name_H-M   Pm
_cell_length_a   5.72
_cell_length_b   5.72
_cell_length_c   5.72
_cell_angle_alpha   90.0
_cell_angle_beta   90.1
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   6
_chemical_formula_structural   KCaBr3
_chemical_formula_sum   'K1 Ca1 Br3'
_cell_volume   187.13
_cell_formula_units_Z   1
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '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  0.01  1.0
  Ca  Ca1  1  0.76  0.0  0.08  1.0
  Br  Br2  2  0.77  0.03  0.04  1.0
  Br  Br3  1  0.62  0.0  0.96  1.0

K Ca Br Br Br