data_TlAgF3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.39
_cell_length_b   4.39
_cell_length_c   4.39
_cell_angle_alpha   90.7
_cell_angle_beta   90.7
_cell_angle_gamma   89.88
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TlAgF3
_chemical_formula_sum   'Tl1 Ag1 F3'
_cell_volume   84.59
_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
  Tl  Tl0  1  0.11  0.07  0.0  1.0
  Ag  Ag1  1  0.07  0.94  0.19  1.0
  F  F2  1  0.49  0.48  0.2  1.0
  F  F3  1  0.65  0.48  0.19  1.0
  F  F4  1  0.11  0.94  0.0  1.0

data_TlAgF3
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.39
_cell_length_b   4.39
_cell_length_c   4.39
_cell_angle_alpha   89.88
_cell_angle_beta   89.3
_cell_angle_gamma   89.3
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TlAgF3
_chemical_formula_sum   'Tl1 Ag1 F3'
_cell_volume   84.59
_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
  Tl  Tl0  1  -0.0  0.89  0.93  1.0
  Ag  Ag1  1  0.19  0.93  0.06  1.0
  F  F2  1  -0.0  0.89  0.06  1.0
  F  F3  1  0.19  0.35  0.52  1.0
  F  F4  1  0.2  0.51  0.52  1.0

Tl Ag F F F
Tl Ag F F F 0 4 o - o 1 4 o o o 2 3 o o o 