data_TlMoAs
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.72
_cell_length_b   5.72
_cell_length_c   5.72
_cell_angle_alpha   145.86
_cell_angle_beta   145.86
_cell_angle_gamma   49.05
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TlMoAs
_chemical_formula_sum   'Tl1 Mo1 As1'
_cell_volume   58.61
_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  Tl2  1  0.0  0.0  0.96  1.0
  Mo  Mo1  1  0.0  0.0  0.81  1.0
  As  As0  1  0.0  0.0  0.04  1.0

data_TlMoAs
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.75
_cell_length_b   4.75
_cell_length_c   5.72
_cell_angle_alpha   90.0
_cell_angle_beta   114.52
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   TlMoAs
_chemical_formula_sum   'Tl2 Mo2 As2'
_cell_volume   117.23
_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
  Tl  Tl0  2  0.46  0.5  0.96  1.0
  Mo  Mo1  2  0.31  0.5  0.81  1.0
  As  As2  2  0.04  0.0  0.04  1.0

Tl Mo As