data_TaMn3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.83
_cell_length_b   4.83
_cell_length_c   4.83
_cell_angle_alpha   116.75
_cell_angle_beta   116.75
_cell_angle_gamma   116.75
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TaMn3
_chemical_formula_sum   'Ta1 Mn3'
_cell_volume   51.58
_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  0.0  1.0
  Mn  Mn0  1  0.06  0.81  0.88  1.0
  Mn  Mn1  1  0.0  0.37  0.88  1.0
  Mn  Mn2  1  0.94  0.81  0.88  1.0

data_TaMn3
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.64
_cell_length_b   4.83
_cell_length_c   4.83
_cell_angle_alpha   116.75
_cell_angle_beta   100.52
_cell_angle_gamma   100.52
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TaMn3
_chemical_formula_sum   'Ta1 Mn3'
_cell_volume   51.58
_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  Ta0  1  0.0  0.0  0.0  1.0
  Mn  Mn1  1  0.88  0.83  0.07  1.0
  Mn  Mn2  1  0.88  0.88  0.51  1.0
  Mn  Mn3  1  0.88  0.94  0.07  1.0

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