data_[Ti1Mn1Te4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ti  1.5400  1.4000  0.8517
  Mn  1.5500  1.4000  0.6483
  Te  2.1000  1.4000  1.2933
]
_symmetry_space_group_name_H-M [P2/m]
_cell_length_a [6.5791]
_cell_length_b [3.8150]
_cell_length_c [6.6247]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0731]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [10]
_chemical_formula_structural [TiMnTe4]
_chemical_formula_sum '[Ti1 Mn1 Te4]'
_cell_volume [166.2731]
_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  0.5000  0.5000  0.0000  1.0
  Mn  Mn1  1  0.0000  0.0000  0.0000  1.0
  Te  Te2  2  0.1608  0.5000  0.2427  1.0
  Te  Te3  2  0.3270  0.0000  0.7472  1.0
]