data_TiMn2As
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.73
_cell_length_b   4.73
_cell_length_c   4.73
_cell_angle_alpha   134.62
_cell_angle_beta   134.62
_cell_angle_gamma   66.12
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiMn2As
_chemical_formula_sum   'Ti1 Mn2 As1'
_cell_volume   52.89
_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
  Ti  Ti3  1  0.0  0.0  0.0  1.0
  Mn  Mn1  1  0.0  0.0  0.97  1.0
  Mn  Mn2  1  0.0  0.83  0.98  1.0
  As  As0  1  0.83  0.0  0.98  1.0

data_TiMn2As
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.65
_cell_length_b   3.65
_cell_length_c   4.73
_cell_angle_alpha   112.69
_cell_angle_beta   112.69
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiMn2As
_chemical_formula_sum   'Ti1 Mn2 As1'
_cell_volume   52.89
_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
  Ti  Ti0  1  0.0  0.0  0.0  1.0
  Mn  Mn1  1  0.16  0.98  0.16  1.0
  Mn  Mn2  1  0.97  0.97  0.97  1.0
  As  As3  1  0.98  0.16  0.16  1.0

Ti Mn Mn As
Ti Mn Mn As 0 1 o o - 0 2 o - - 0 3 - o - 1 2 o - o 1 3 - o o 2 3 - + o 