data_CsHgF3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.66
_cell_length_b   4.66
_cell_length_c   4.66
_cell_angle_alpha   90.47
_cell_angle_beta   90.47
_cell_angle_gamma   89.54
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CsHgF3
_chemical_formula_sum   'Cs1 Hg1 F3'
_cell_volume   101.12
_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
  Cs  Cs0  1  0.97  0.0  0.61  1.0
  Hg  Hg1  1  0.32  0.0  0.26  1.0
  F  F2  1  0.65  0.64  0.27  1.0
  F  F3  1  0.2  0.0  0.58  1.0
  F  F4  1  0.65  0.36  0.27  1.0

data_CsHgF3
_symmetry_space_group_name_H-M   Pm
_cell_length_a   4.66
_cell_length_b   4.66
_cell_length_c   4.66
_cell_angle_alpha   90.0
_cell_angle_beta   90.47
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   6
_chemical_formula_structural   CsHgF3
_chemical_formula_sum   'Cs1 Hg1 F3'
_cell_volume   101.13
_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
  Cs  Cs0  1  0.61  0.0  0.97  1.0
  Hg  Hg1  1  0.26  0.0  0.32  1.0
  F  F2  2  0.27  0.36  0.65  1.0
  F  F3  1  0.58  0.0  0.2  1.0

Cs Hg F F F
Cs Hg F F F 0 3 + o o 1 3 o o o 2 4 o o o 