# generated using pymatgen
data_TiMnAs
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.39977334
_cell_length_b   6.39977334
_cell_length_c   3.52117511
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiMnAs
_chemical_formula_sum   'Ti3 Mn3 As3'
_cell_volume   124.89568688
_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  0.58868200  0.00000000  0.00000000  1
  Ti  Ti1  1  0.00000000  0.58868200  0.00000000  1
  Ti  Ti2  1  0.41131800  0.41131800  0.00000000  1
  Mn  Mn3  1  0.24811000  0.00000000  0.50000000  1
  Mn  Mn4  1  0.00000000  0.24811000  0.50000000  1
  Mn  Mn5  1  0.75189000  0.75189000  0.50000000  1
  As  As6  1  0.33333300  0.66666700  0.50000000  1
  As  As7  1  0.66666700  0.33333300  0.50000000  1
  As  As8  1  0.00000000  0.00000000  0.00000000  1
