data_TaMnAs2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.4
_cell_length_b   3.4
_cell_length_c   5.65
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TaMnAs2
_chemical_formula_sum   'Ta1 Mn1 As2'
_cell_volume   65.22
_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
  Ta  Ta3  1  0.7  0.7  0.38  1.0
  Mn  Mn2  1  0.0  0.0  0.64  1.0
  As  As0  1  0.0  0.0  0.4  1.0
  As  As1  1  0.7  0.7  0.71  1.0

data_TaMnAs2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.8
_cell_length_b   4.8
_cell_length_c   5.65
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   TaMnAs2
_chemical_formula_sum   'Ta2 Mn2 As4'
_cell_volume   130.44
_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
  Ta  Ta0  2  0.2  0.5  0.38  1.0
  Mn  Mn1  2  0.0  0.0  0.64  1.0
  As  As2  2  0.0  0.0  0.4  1.0
  As  As3  2  0.2  0.5  0.71  1.0

Ta Mn As As
Ta Mn As As 0 2 + + o 1 3 - - o 1 2 o o o 