data_Tl2CoAs
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.73
_cell_length_b   3.48
_cell_length_c   5.86
_cell_angle_alpha   90.0
_cell_angle_beta   112.89
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Tl2CoAs
_chemical_formula_sum   'Tl2 Co1 As1'
_cell_volume   88.75
_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  0.3  0.74  0.49  1.0
  Tl  Tl3  1  0.44  0.0  0.8  1.0
  Co  Co1  1  0.49  0.0  0.2  1.0
  As  As0  1  0.8  0.74  0.62  1.0

data_Tl2CoAs
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.48
_cell_length_b   4.73
_cell_length_c   5.86
_cell_angle_alpha   112.89
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Tl2CoAs
_chemical_formula_sum   'Tl2 Co1 As1'
_cell_volume   88.75
_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  0.56  0.2  1.0
  Tl  Tl1  1  0.26  0.7  0.51  1.0
  Co  Co2  1  0.0  0.51  0.8  1.0
  As  As3  1  0.26  0.2  0.38  1.0

Tl Tl Co As
Tl Tl Co As 0 3 o o o 0 3 - o o 0 1 o + o 0 2 o + o 1 2 o o + 1 3 o - o 2 3 o - o 