data_MnTlAs2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.44
_cell_length_b   4.45
_cell_length_c   5.35
_cell_angle_alpha   90.0
_cell_angle_beta   90.96
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MnTlAs2
_chemical_formula_sum   'Mn1 Tl1 As2'
_cell_volume   105.63
_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
  Mn  Mn2  1  0.72  0.0  0.34  1.0
  Tl  Tl3  1  0.55  0.23  0.01  1.0
  As  As0  1  0.51  0.0  0.43  1.0
  As  As1  1  0.75  0.23  0.24  1.0

data_MnTlAs2
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.44
_cell_length_b   4.45
_cell_length_c   5.35
_cell_angle_alpha   90.0
_cell_angle_beta   90.96
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MnTlAs2
_chemical_formula_sum   'Mn1 Tl1 As2'
_cell_volume   105.63
_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
  Mn  Mn0  1  0.72  0.0  0.34  1.0
  Tl  Tl1  1  0.55  0.23  0.01  1.0
  As  As2  1  0.51  0.0  0.43  1.0
  As  As3  1  0.75  0.23  0.24  1.0

Mn Tl As As
Mn Tl As As 0 2 o o o 0 3 o o o 1 3 o o o 