data_CaMn2Au
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.49
_cell_length_b   5.49
_cell_length_c   2.68
_cell_angle_alpha   100.63
_cell_angle_beta   100.63
_cell_angle_gamma   120.95
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaMn2Au
_chemical_formula_sum   'Ca1 Mn2 Au1'
_cell_volume   64.22
_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
  Ca  Ca1  1  0.0  0.0  0.0  1.0
  Mn  Mn2  1  0.85  0.39  0.24  1.0
  Mn  Mn3  1  0.85  0.61  0.24  1.0
  Au  Au0  1  0.71  0.0  0.0  1.0

data_CaMn2Au
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.68
_cell_length_b   5.06
_cell_length_c   5.49
_cell_angle_alpha   115.43
_cell_angle_beta   100.63
_cell_angle_gamma   97.43
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaMn2Au
_chemical_formula_sum   'Ca1 Mn2 Au1'
_cell_volume   64.22
_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
  Ca  Ca0  1  0.0  0.0  0.0  1.0
  Mn  Mn1  1  0.63  0.39  0.24  1.0
  Mn  Mn2  1  0.85  0.61  0.46  1.0
  Au  Au3  1  0.0  0.0  0.71  1.0

Ca Mn Mn Au
Ca Mn Mn Au 0 3 - o o 1 2 o o o 1 3 o o o 