data_TiMnAs
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.77
_cell_length_b   6.77
_cell_length_c   3.56
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiMnAs
_chemical_formula_sum   'Ti3 Mn3 As3'
_cell_volume   141.25
_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
  Ti  Ti6  1  0.5  0.33  0.78  1.0
  Ti  Ti7  1  0.89  0.54  0.78  1.0
  Ti  Ti8  1  1.0  0.0  0.78  1.0
  Mn  Mn3  1  0.68  0.29  0.0  1.0
  Mn  Mn4  1  0.07  0.58  0.0  1.0
  Mn  Mn5  1  0.64  0.0  0.0  1.0
  As  As0  1  0.39  0.95  0.78  1.0
  As  As1  1  0.0  0.91  0.78  1.0
  As  As2  1  0.0  0.0  0.0  1.0

data_TiMnAs
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.56
_cell_length_b   6.77
_cell_length_c   6.77
_cell_angle_alpha   120.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiMnAs
_chemical_formula_sum   'Ti3 Mn3 As3'
_cell_volume   141.25
_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
  Ti  Ti0  1  0.78  0.5  0.33  1.0
  Ti  Ti1  1  0.78  0.89  0.54  1.0
  Ti  Ti2  1  0.78  1.0  0.0  1.0
  Mn  Mn3  1  0.0  0.07  0.58  1.0
  Mn  Mn4  1  0.0  0.64  0.0  1.0
  Mn  Mn5  1  0.0  0.68  0.29  1.0
  As  As6  1  0.0  0.0  0.0  1.0
  As  As7  1  0.78  -0.0  0.91  1.0
  As  As8  1  0.78  0.39  0.95  1.0

Ti Ti Ti Mn Mn Mn As As As