data_TaMn2Cl
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.91
_cell_length_b   4.91
_cell_length_c   4.91
_cell_angle_alpha   133.11
_cell_angle_beta   133.11
_cell_angle_gamma   68.48
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TaMn2Cl
_chemical_formula_sum   'Ta1 Mn2 Cl1'
_cell_volume   61.79
_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  0.0  0.0  0.06  1.0
  Mn  Mn1  1  0.95  0.0  0.03  1.0
  Mn  Mn2  1  0.0  0.95  0.03  1.0
  Cl  Cl0  1  0.0  0.0  0.0  1.0

data_TaMn2Cl
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.52
_cell_length_b   5.52
_cell_length_c   4.91
_cell_angle_alpha   90.0
_cell_angle_beta   124.24
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   TaMn2Cl
_chemical_formula_sum   'Ta2 Mn4 Cl2'
_cell_volume   123.57
_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  0.44  0.5  0.94  1.0
  Mn  Mn1  4  0.45  0.48  0.92  1.0
  Cl  Cl2  2  0.0  0.0  0.0  1.0

Ta Mn Mn Cl
Ta Mn Mn Cl 0 1 - o o 0 2 o - o 0 3 o o o 