data_MnTlAs
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.32
_cell_length_b   6.32
_cell_length_c   6.32
_cell_angle_alpha   149.37
_cell_angle_beta   149.37
_cell_angle_gamma   43.87
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MnTlAs
_chemical_formula_sum   'Mn1 Tl1 As1'
_cell_volume   65.5
_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  0.28  1.0
  Tl  Tl2  1  0.0  0.0  0.83  1.0
  As  As0  1  0.0  0.0  0.63  1.0

data_MnTlAs
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.73
_cell_length_b   4.73
_cell_length_c   6.32
_cell_angle_alpha   90.0
_cell_angle_beta   111.94
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   MnTlAs
_chemical_formula_sum   'Mn2 Tl2 As2'
_cell_volume   131.0
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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  2  0.0  0.0  0.72  1.0
  Tl  Tl1  2  0.0  0.0  0.17  1.0
  As  As2  2  0.0  0.0  0.37  1.0

Mn Tl As