data_ZrTa2Mn
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.05
_cell_length_b   9.05
_cell_length_c   9.05
_cell_angle_alpha   19.33
_cell_angle_beta   19.33
_cell_angle_gamma   19.33
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrTa2Mn
_chemical_formula_sum   'Zr1 Ta2 Mn1'
_cell_volume   71.02
_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
  Zr  Zr3  1  0.0  0.0  0.32  1.0
  Ta  Ta1  1  0.0  0.0  0.99  1.0
  Ta  Ta2  1  0.0  0.0  0.64  1.0
  Mn  Mn0  1  0.0  0.0  0.0  1.0

data_ZrTa2Mn
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.26
_cell_length_b   3.04
_cell_length_c   9.05
_cell_angle_alpha   90.0
_cell_angle_beta   101.18
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   ZrTa2Mn
_chemical_formula_sum   'Zr2 Ta4 Mn2'
_cell_volume   142.04
_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
  Zr  Zr0  2  0.0  0.0  0.68  1.0
  Ta  Ta1  2  0.0  0.0  0.01  1.0
  Ta  Ta2  2  0.0  0.0  0.36  1.0
  Mn  Mn3  2  0.0  0.0  0.0  1.0

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