data_Zr2TiMn
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.52
_cell_length_b   5.52
_cell_length_c   5.52
_cell_angle_alpha   145.41
_cell_angle_beta   128.78
_cell_angle_gamma   63.29
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr2TiMn
_chemical_formula_sum   'Zr2 Ti1 Mn1'
_cell_volume   73.59
_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  Zr2  1  0.0  0.39  0.0  1.0
  Zr  Zr3  1  0.64  0.0  0.7  1.0
  Ti  Ti1  1  0.0  0.0  0.0  1.0
  Mn  Mn0  1  0.0  0.0  0.7  1.0

data_Zr2TiMn
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.28
_cell_length_b   4.77
_cell_length_c   5.52
_cell_angle_alpha   115.61
_cell_angle_beta   107.3
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr2TiMn
_chemical_formula_sum   'Zr2 Ti1 Mn1'
_cell_volume   73.59
_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  Zr0  1  0.0  0.7  0.06  1.0
  Zr  Zr1  1  0.61  0.62  0.62  1.0
  Ti  Ti2  1  0.0  0.0  0.0  1.0
  Mn  Mn3  1  0.0  0.7  0.7  1.0

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