data_MnTl2As
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.31
_cell_length_b   7.31
_cell_length_c   7.31
_cell_angle_alpha   150.66
_cell_angle_beta   149.75
_cell_angle_gamma   42.65
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MnTl2As
_chemical_formula_sum   'Mn1 Tl2 As1'
_cell_volume   96.0
_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  Mn1  1  0.0  0.0  0.0  1.0
  Tl  Tl2  1  0.85  0.0  0.45  1.0
  Tl  Tl3  1  0.0  0.91  0.35  1.0
  As  As0  1  0.0  0.0  0.81  1.0

data_MnTl2As
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.7
_cell_length_b   3.81
_cell_length_c   7.31
_cell_angle_alpha   105.13
_cell_angle_beta   104.67
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MnTl2As
_chemical_formula_sum   'Mn1 Tl2 As1'
_cell_volume   96.0
_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  0.0  0.0  0.0  1.0
  Tl  Tl1  1  0.0  0.45  0.6  1.0
  Tl  Tl2  1  0.09  0.45  0.45  1.0
  As  As3  1  0.0  0.81  0.81  1.0

Mn Tl Tl As