data_ZrMn3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.87
_cell_length_b   4.87
_cell_length_c   7.99
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrMn3
_chemical_formula_sum   'Zr3 Mn9'
_cell_volume   164.12
_cell_formula_units_Z   3
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  0.44  0.41  0.42  1.0
  Zr  Zr1  1  0.44  0.41  0.47  1.0
  Zr  Zr2  1  0.0  0.81  0.59  1.0
  Mn  Mn3  1  0.0  0.0  0.0  1.0
  Mn  Mn4  1  0.0  0.0  0.03  1.0
  Mn  Mn5  1  0.25  0.72  0.06  1.0
  Mn  Mn6  1  0.62  0.72  0.06  1.0
  Mn  Mn7  1  0.44  0.78  0.06  1.0
  Mn  Mn8  1  0.18  0.49  0.94  1.0
  Mn  Mn9  1  0.82  0.49  0.94  1.0
  Mn  Mn10  1  0.0  0.45  0.94  1.0
  Mn  Mn11  1  0.0  0.81  0.44  1.0

data_ZrMn3
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.87
_cell_length_b   4.87
_cell_length_c   7.99
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrMn3
_chemical_formula_sum   'Zr3 Mn9'
_cell_volume   164.12
_cell_formula_units_Z   3
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  0.81  0.59  1.0
  Zr  Zr1  1  0.44  0.41  0.42  1.0
  Zr  Zr2  1  0.44  0.41  0.47  1.0
  Mn  Mn3  1  0.0  0.0  0.0  1.0
  Mn  Mn4  1  0.0  0.0  0.03  1.0
  Mn  Mn5  1  0.0  0.81  0.44  1.0
  Mn  Mn6  1  0.0  0.45  0.94  1.0
  Mn  Mn7  1  0.18  0.49  0.94  1.0
  Mn  Mn8  1  0.25  0.72  0.06  1.0
  Mn  Mn9  1  0.44  0.78  0.06  1.0
  Mn  Mn10  1  0.62  0.72  0.06  1.0
  Mn  Mn11  1  0.82  0.49  0.94  1.0

Zr Zr Zr Mn Mn Mn Mn Mn Mn Mn Mn Mn