data_ZrMn2B
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.11
_cell_length_b   3.02
_cell_length_c   4.53
_cell_angle_alpha   90.0
_cell_angle_beta   114.05
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrMn2B
_chemical_formula_sum   'Zr1 Mn2 B1'
_cell_volume   51.35
_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  0.13  0.0  0.07  1.0
  Mn  Mn1  1  0.29  0.51  0.52  1.0
  Mn  Mn2  1  0.98  0.51  0.61  1.0
  B  B0  1  0.0  0.0  0.0  1.0

data_ZrMn2B
_symmetry_space_group_name_H-M   Pm
_cell_length_a   4.11
_cell_length_b   3.02
_cell_length_c   4.53
_cell_angle_alpha   90.0
_cell_angle_beta   114.05
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   6
_chemical_formula_structural   ZrMn2B
_chemical_formula_sum   'Zr1 Mn2 B1'
_cell_volume   51.35
_cell_formula_units_Z   1
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '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  0.13  0.0  0.07  1.0
  Mn  Mn1  1  0.29  0.5  0.52  1.0
  Mn  Mn2  1  0.98  0.5  0.61  1.0
  B  B3  1  0.0  0.0  0.0  1.0

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