data_ZrMnFe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.07
_cell_length_b   5.07
_cell_length_c   5.07
_cell_angle_alpha   142.51
_cell_angle_beta   130.89
_cell_angle_gamma   63.38
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrMnFe2
_chemical_formula_sum   'Zr1 Mn1 Fe2'
_cell_volume   59.12
_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  0.11  0.2  1.0
  Mn  Mn2  1  0.0  0.0  0.2  1.0
  Fe  Fe0  1  0.0  0.0  0.17  1.0
  Fe  Fe1  1  0.63  0.0  0.05  1.0

data_ZrMnFe2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.26
_cell_length_b   4.21
_cell_length_c   5.07
_cell_angle_alpha   114.55
_cell_angle_beta   108.74
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrMnFe2
_chemical_formula_sum   'Zr1 Mn1 Fe2'
_cell_volume   59.12
_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  0.89  0.1  0.1  1.0
  Mn  Mn1  1  0.0  0.2  0.2  1.0
  Fe  Fe2  1  0.0  0.05  0.42  1.0
  Fe  Fe3  1  0.0  0.17  0.17  1.0

Zr Mn Fe Fe
Zr Mn Fe Fe 0 2 o o o 0 1 o o o 0 3 - o o 1 2 o o o 1 3 - o o 2 3 - o o 